Abstract book - Prof. Per Jensen, Ph.D. - Bergische Universität ...

Book of abstractsof the 22 th International conferenceon High Resolution Molecular SpectroscopyEdited by J. Koubek, P. Pracna, T. Uhlíková, and Š. UrbanPrague, Czech RepublicSeptember 4 – 8, 2012

Book of abstracts of the 22 th International conferenceon High Resolution Molecular SpectroscopyPublished in 2012Published by the Institute of Chemical Technology, PragueICT Prague PressVysoká škola chemicko-technologická v PrazeTechnická 5, Praha 6, Czech RepublicPrinted in the Czech Republicc○ 2012 by J. Koubek, P. Pracna, T. Uhlíková, Š. UrbanISBN 978-80-7080-826-9

CommitteesLocal Organizing committeeŠtěpán UrbanInstitute of chemical technologyFaculty of Chemical EngineeringTechnická 5, Praha 6, Czech RepublicPer JensenFB C - Mathematik und NaturwissenschaftenFachgruppe Chemie, Bergische Universität WuppertalGaußstraße 20, D-42097 Wuppertal, GermanyPetr Beneš (ICT)Petr Černý (CTU)Patrik Kania (ICT)Petr Pracna (JHI)Květa Stejskalová (JHI)Tereza Uhlíková (ICT)Stanislav Zvánovec (CTU)Vladimíra Bergerová (JHI)Petr Janda (ICT)Jindřich Koubek (ICT)Svatava Poupětová (ICT)Zbyněk Škvor (CTU)Ondřej Votava (JHI)International Steering committeeLaurence S. RothmanHarvard-Smithsonian Center for AstrophysicsAtomic and Molecular Physics Division, MS5060 Garden Street, Cambridge, Massachusetts 02138-1516, USAJens-Uwe GrabowPer JensenZbigniew KisielJuan Carlos LópezKeiichi TanakaŠtěpán UrbanAndrei VigasinYunjie Xu

SponsorsThe following companies and organizationskindly support PRAHA2012:BRUKER Optik GmbHRudolf-Plank Straße 27D-76275GermanyKoheras A/SBlokken 84DK-3460 Birker odDenmarkKoiichi Yamada

Table of contentProgram of sessions . . . . . . . . 7Invited Lectures A . . . . . . . . 31Contributed Lectures B . . . . . . . 35Invited Lectures C . . . . . . . . 43Poster session D . . . . . . . . . 47Invited Lectures E . . . . . . . . 93Contributed Lectures F . . . . . . . 97Contributed Lectures G . . . . . . . 105Poster session H . . . . . . . . . 113Invited Lectures I . . . . . . . . 159Poster session J . . . . . . . . . 163Ioannes Marcus Marci K . . . . . . 207Invited Lectures L . . . . . . . . . 209Contributed Lectures M . . . . . . . 213Contributed Lectures N . . . . . . . 221Author index . . . . . . . . . . 233Emails . . . . . . . . . . . . 249Advertisements . . . . . . . . . 257Some more information . . . . . . . 262

Program of sessions9:00 Tuesday – 12:00 Saturday

8 Program of sessionsInvited Lectures A Tuesday, 9:00chairperson: Jensen P.A1 Picqué N. 9:00nazevA2 Campargue A., 9:45Leshchishina O., Wang L., Mondelain D., Kassi S.Ultra sensitive Cavity Ring Down Spectroscopy of methaneand hydrogen between 1.26 and 1.71 µmContributed Lectures B Tuesday, 11:00chairperson: Puzzarini C.B1 Schnell M., 11:00Shubert V.A., Schmitz D., Betz T.Chirped-pulse Broadband Rotational Spectroscopy of LargeMoleculesB2 Jäger W., 11:15Fahim Amin T.M., Huda Q.M., Ning Y., McKinnon G., TulipJ.Towards a MEMS Based External Cavity Tunable InfraredLaser for Spectroscopic ApplicationsB3 Kisiel Z., 11:30Pérez C., Muckle M.T., Zaleski D.P., Seifert N.A., TemelsoB., Shields G.C., Pate B.H.Chirped-pulse Rotational Spectroscopy and Structures of theHexamer, Heptamer and Nonamer Water ClustersB4 Asvany O., 11:45Krieg J., Schlemmer S.Comb-assisted Spectroscopy of Molecular Ions in the MIRB5 Strelnikov D., 12:00Boettcher A., Kern B., Kappes M.Laboratory and Space Infrared Detection of C + 60

Program of sessions 9B6 Yang S. 12:15Ellis A.M., Shepperson B., Boatwright A., Cheng F., SpenceD.Depletion Spectroscopy of Water and Water-methane Clustersin Superfluid Helium NanodropletsInvited Lectures C Tuesday, 14:30chairperson: Yamada K.M.T.C1 Momose T. 14:30Spectroscopy of Large Hydrogen Clusters in He DropletsC2 Zehnacker-Rentien A. 15:15Chiral Recognition in Jet-cooled Complexes: an Electronicand Vibrational Spectroscopy StudyPoster session D Tuesday, 16:30D1 Yoon Y.W., Lee S.K.Spectroscopic Observation of Jet-Cooled 2-Halo-m-Xylyl RadicalsD2 Betz T., Schmitz D., Shubert V.A., Schnell M.Carbohydrate-Aromatic Complexes Investigated by BroadbandMicrowave SpectroscopyD3 Hougen J.T., Xu L.-H., Lees R.M.Ab-initio Normal-mode Vibrational Displacement Vectors forthe Three C-H Stretching Vibrations along the Internal RotationPath in MethanolD4 Campargue A., Wang L., Leshchishina O., MondelainD., Kassi S.The WKMC Empirical Line Lists (5852–7919 cm −1 ) forMethane between 80 K and 296 KD5 Cane E., Di Lonardo G., Fusina L., Nivellini G.,Tamassia F., Villa M.The ν 2 and ν 4 Bending Fundamental Bands of 15 ND 3

10 Program of sessionsD6 Tasinato N., Regini G., Stoppa P., PietropolliCharmet A., Gambi A.A Joint Experimental and Computational Study on the Vibrationaland Ro-vibrational Spectroscopy of HFC-32D7 Pietropolli Charmet A., Stoppa P., Tasinato N.,Giorgianni S., Puzzarini C., Biczysko M., Bloino J.,Cappelli C., Carmineo I.IR Spectroscopy of HCFC-31 from the FAR up to the NIRRegion: a Combined Experimental and Computational StudyD8 Dore L., Degli Esposti C., Fusina L., Tamassia F., DiLonardo G.The Rotational Spectrum of 13 C 2 HD and 12 C 2 HD in theGround and Excited Bending States: a Global AnalysisD9 Fusina L., Di Lonardo G., Villa M., Tamassia F.,Cane E.The Stretching-Bending Bands of 12 C 2 D 2D10 Pracna P., Ceausu-Velcescu A., Horneman V.-M.The First High-Resolution Analysis of the ν 6 FundamentalBand of Monoisotopic HC 35 Cl 3D11 Kasahara S., Kanzawa K., Tada K.Rotationally-resolved High-resolution Laser Spectroscopy ofthe S 1 -S 0 Electronic Transition of Naphthalene and ClnaphthaleneD12 Melnikov V.V., Yurchenko S.N.Rotational States of the Hydrogen Molecule in the SiliconCrystalD13 Bourgeois M.-T., Rotger M., Boudon V., VanderAuwera J.Frequency Analysis of the 10 and 3 µm Regions of the EthyleneSpectrum using the D 2h Top Data SystemD14 Tudorie M., Di Lauro C., Lattanzi F., Vander AuweraJ.A New Analysis of the ν 7 Band of Ethane

Program of sessions 11D15 Civiš S., Ferus M., Kubelík P., Chernov V.E., ZanozinaE.M.High-L atomic Rydberg States of Alkali Metals Studied byHigh Resolution Time-resolved Fourier-transform InfraredSpectroscopyD16 Kunimatsu A., Tanabe S., Ogawa S., Kuze N.,Nakane A., Okabayashi T., Araki M.Microwave Spectra of the Linear Carbon-chain AlcoholHC 4 OHD17 Aouididi H., Rotger M., Bermejo D., Martinez R.Z.,Boudon V.High-Resolution Stimulated Raman Spectroscopy and Analysisof the ν 1 and ν 5 Bands of C 2 H 4D18 Sahdane T., Badaoui M., Rotger M.A New Study of 2ν 4 Band of PF 3 Molecule by High ResolutionInfrared SpectroscopyD19 Domys̷lawska J., Wójtewicz S., Lisak D., CyganA., Ozimek F., Stec K., Bielska K., Mas̷lowski P.,Radzewicz Cz., Trawiński R.S., Ciurylo R.Frequency-comb Assisted Cavity Ring-down Measurementsof the Oxygen B-band Transition Frequencies and PressureShiftsD20 Brougher G.G., Chen M., Dannenhoffer T.P., EverettR.M., Foelker J.A., Hardwick J.L., Huang J.,Huang Z., Kostur L.G., Kovac P.A., O’Brien Johnson,Oh S.H., Robertson S.J., Sitts L.W., TepferS.R., Thompson L.T., Wahl K.A., Warrick C.A.,Weldon N.C., Westover R.D.Diode Laser Absorption Spectrum of Cold Bands of NH 3 near6500 cm −1D21 Delahaye T., Rey M., Tyuterev V., Nikitin A.Variational Calculations and Symmetry-adapted NormalMode Models: Application to Species of Atmospheric InterestD22 Sousa-Silva C., Polyansky O., Yurchenko S.N., TennysonJ.Can Anyone Detect Phosphine’s Splitting?

12 Program of sessionsD23 Underwood D., Yurchenko S.N., Tennyson J., FateevA.Variationally Computed Ro-Vibrational Energies (up toJ=100) of Sulphur TrioxideD24 Bray C., Jacquemart D., Lacome N., CuissetA., Guinet M., Eliet S., Mouret G., Rohart F.,Buldyreva J.Self-broadening Coefficients of CH 3 Cl LinesD25 Vogt J., Vogt N., Rudert R.MOGADOC - A Database with Experimental Structure Informationon Small MoleculesD26 Hajigeorgiou P.G.Accurate Analytical Internuclear Potential for the GroundElectronic State of the Oxygen MoleculeD27 Mladenović M.Theoretical Investigation of the HOCO radical in the GroundElectronic StateD28 Nikitin A.V., Brown L.R., Rey M., Tyuterev V.G.,Sung K., Smith M.A.H., Mantz A.W.Preliminary Modeling of CH 3 D from 4000 to 4550 cm −1D29 Cacciani P., Čermák P., Cosleau J., Khelkhal M., ElRomh J.Spectroscopy of Ammonia 14 NH 3 and 15 NH 3 with VECSELLaser Source in the Infrared 2.3 µm RangeD30 Evangelisti L., Feng G., Gou Q., Caminati W.Effect of Fluorine Atom Substitutions in Benzyl AlcoholDerivatesD31 Perry A., Martin M.A., Nibler J.W., Maki A., WeberA., Blake T.A.Coriolis Analysis of Several High Resolution Infrared Bandsof Bicyclo[1.1.1]pentane-d 0 and -d 1D32 Ulenikov O.N., Bekhtereva E.S., Krivchikova Yu.V.,Zamotaeva V.A., Bürger H.High Resolution Fourier Transform Spectrum of PHD 2 in theRegion of 1550 – 1800 cm −1

Program of sessions 13D33 Crogman H., Choi B., Chen H., Harter W.Symmetric Group and Point Group Analysis of a CoupledRotor SystemD34 Jensen P., Ostojić B., Bunker P.R., SchwerdtfegerP., Gertych A.The Predicted Infrared Spectrum of the HypermetallicMolecule CaOCa in its Lowest Two Electronic States X 1 Σ + gand a 3 Σ + uD35 Janečková R., May O., Fedor J.Dissociative Electron Attachment in Molecules from AlkynesFamilyD36 Petrov S.V., Lokshtanov S.E.Classical Dynamic Equations and the Structure of QuantumRotational Spectra of MoleculesD37 Serdyukov V.I., Sinitsa L.N., Vasilchenko S.S.,Mikhalenko S.N.Absorption Spectra of H 182 O in the 15150 – 15600 cm −1 SpectralRegionD38 Alijah A., Tyuterev V.G., Kokoouline V.Towards a Dipole Surface and Intensity Calculations for H + 3in the Electronic Triplet StateD39 Martin-Drumel M.-A., Pirali O., Loquais Y., FalvoC., Bréchignac P.Low-energy Vibrational Modes of Some Naphthalene DerivativesD40 Uhlíková T., Urban Š.Theoretical Investigation of the Shift of the Degenerate Vibrationsin the FSO 3 RadicalD41 Cacciani P., Čermák P. Cosléau J., Khelkhal M.,Michaut X., Jeseck P.New Progress in Spectroscopy of Ammonia in the Infrared1.5 µm Range using Evolution of Spectra from 300 K downto 122 KD42 Evangelisti L., Maris A., Melandri S., Caminati W.Internal Dynamics in Phenylacetate

14 Program of sessionsD43 Kirkpatrick R., Masiello T., Martin M., Nibler J.W.,Maki A., Weber A., Blake T.A.High Resolution Infrared Studies of the ν 10 , ν 11 , ν 14 , and ν 18Levels of [1.1.1]propellaneD44 Ulenikov O.N., Bekhtereva E.S., Konov I.A.,Raspopova N.I., Litvinovskaya A.G.Study of Spectroscopic Properties of Di-Atomic Molecules onthe Basis of High Order Operator Perturbation TheoryInvited Lectures E Wednesday, 9:00chairperson: Grabow J.-U.E1 Plusquellic D.F., 9:00Douglass K. O., Maxwell S., Scherschligt J.Chirped Pulse THz and IR SpectroscopyE2 Stanton J.F., 9:45Ichino T., Simmons C.S.Theoretical Insights into the Spectroscopy of NO 3Contributed Lectures F Wednesday, 11:00chairperson: Tyuterev V.F1 Špirko V., 11:00Sauer S.P.A., Szalewicz K.On the relation between properties of long-range diatomicbound statesF2 Hirota E. 11:15Vibrational assignment and vibronic interaction for the nitrateradical NO 3 in the ground electronic stateF3 McKellar A.R.W., 11:30Rezaei M., Norooz Oliaee J., Moazzen-Ahmadi N.High Resolution Infrared Spectra of Larger Molecular Clusters:(N 2 O) 5 , (CO 2 ) 3 - (C 2 H 2 ) 2 , and (CO 2 ) 4 - (C 2 H 2 ) 2

Program of sessions 15F4 Puzzarini C. 11:45Cazzoli G. , Vázquez J., Harding M.E., Gauss J.The rotational spectra of D 172 O and HD 17 O: accurate spectroscopicandhyperfine parametersF5 Hirano T. 12:00Nagashima U., Jensen P.Large Amplitude Bending Motion: A Computational MolecularSpectroscopy ApproachF6 Lapinov A.V., 12:15Levshakov S.A., Kozlov M.G., Henkel C., Molaro P.,Mignano A., Sakai T., Grabow J.-U., Guarnieri A., LapinovaS.A., Golubiatnikov G.Yu., Belov S.P.The Use of Precise Molecular Spectroscopy for a Search ofm e /m p VariationsContributed Lectures G Wednesday, 14:30chairperson: Lepère M.G1 Xu Y., 14:30Sunahori F.X., Yang G., Kitova E.N., Klassen J.S.Chirality Recognition Study of Protonated Serine Dimer andOctamer by IRMPD Spectroscopy and DFT calculationsG2 Miloglyadov E., 14:45Prentner R., Quack M., Seyfang G.Inversion Tunneling and in Chiral C 6 H 4 FNHD andC 6 F 5 NHD from Infrared Spectroscopy and QuasiadiabaticChannel Reaction Path Hamiltonian CalculationsG3 Čermák P., 15:00Cacciani P., Cosléou J., Khelkhal M., Hovorka J., MichautX., Jeseck P., Coussan S., Pardanaud C., Martin C.Observation of Methane Spin Isomers During Solid Formationby Absorption Spectroscopy at 2.3 micronsG4 Tanaka K., 15:15Harada K., Nanbu S., Oka T.Spontaneous Emission between ortho- and para-Levels of WaterIon, H 2 O +

16 Program of sessionsG5 Ebert V. 15:30EUMETRISPEC: Traceability of Spectral Line DataG6 Fissiaux L., 15:45Populaire J.-C., Lepère M.High Temperature Infrared Spectroscopy: Determination ofBroadening Coefficients of Lines in the ν 4 Band of CH 4Poster session H Wednesday, 16:30H1 Abel M., Frommhold L., Li X., Hunt K.L.CComputation of Collision-Induced Absorption by SimpleMolecular Complexes, for Astrophysical ApplicationsH2 Augustovičová L., Špirko V., Kraemer W.P., SoldánP.Radiative Association of LiHe +H3 Tada K., Kasahara S., Baba M., Ishiwata T., HirotaE.Rotationally-resolved High-resolution Laser Spectroscopy ofthe B – X Electronic Transition of NO 3 RadicalH4 Dewald D.A., Jahn M.K., Wachsmuth D., GrabowJ.-U., Mehrotra S.C.Rapid Capture of Large Amplitude Motions in 2,6-difluorophenolH5 Economides G., Dyer L., Howard B.J.The Rotational Spectrum and Quantum Dynamics of the Ne-NO 2 Van der Waals ComplexH6 Wachsmuth D., Dewald D.A., Jahn M.K., GrabowJ.-U.Fourier Transform Microwave IMPACT Spectrometer forRotational Measurement of Laser Ablated MoleculesH7 Furukawa H., Abe K., Araki M., Tsukiyama K.Laser-Induced Far-Infrared Stimulated Emission from theHigh Rydberg States of Nitric OxideH8 Polyak I., Yachmenev A., Thiel W.Accurate Theoretical Rotation-vibration Spectrum of H 2 CS

18 Program of sessionsH17 Koubek J., Kania P., Urban Š.Hyperfine Splittings in CH 3 F Induced by the Stark EffectH18 Koucký J., Kania P., Uhlíková T., Beckers H., WillnerH., Urban Š.Microwave Spectra and Molecular Geometry of the FluoroformyloxylRadical IsotopologuesH19 Koucký J., Kania P., Uhlíková T., Zeng X., BeckersH., Willner H., Urban Š.The First Rotational Study of SNPH20 Pashayan-Leroy Y., Leroy C., Hakhumyan G., SarkisyanD.Study of Molecular Transitions of Rb and Cs Dimmers inStrong Magnetic Fields up to 7 kGH21 Louviot M., Boudon V., Manceron L., Bermejo D.,Martínez R.Z.High Resolution Infrared and Raman Spectroscopy of192 OsO 4H22 Herman M., Fusina L., Di Lonardo G., Predoi-CrossA.The Infrared Spectrum of 13 C 2 H 2 : Bending States up toν 4 +ν 5 =4H23 Rezaei M., Rezaei M., Norooz Oliaee J., Moazzen-Ahmadi N., McKellar A.R.W.Spectroscopy of (C 2 D 2 ) 2 , (C 2 D 2 ) 3 , C 2 D 2 -He, and C 2 D 2 -NeH24 Ishiwata T., Shimizu N., Fujimori F., Kawaguchi K.,Hirota E., Tanaka T.Analysis of the ν 1 + ν 4 Combination Band of NO 3H25 Martin-Drumel M.-A., Eliet S., Pirali O., Guinet M.,Hindle F., Mouret G., Cuisset A.New Investigation on THz spectra of OH, SH and SO radicalsH26 Cacciani P., Čermák P., Cosléau J., Khelkhal M.,Puzzarini C.Nuclear Spin Conversion in MethaneH27 Degli Esposti C., Dore L., Bizzocchi L.Submillimetre-wave Spectroscopy of Unstable Imines of AstrophysicalInterest: CH 2 NH and CH 2 CNH

20 Program of sessionsH36 Vogt N., Vogt J.Test of Molecular Structure Determination on Some ExamplesH37 Azzam A., Yurchenko S.N., Tennyson J.Hydrogen Sulphide: Dipole Moment Surface and Room TemperatureSpectrumH38 Rakhymzhan A., Chichinin A.Laser Magnetic Resonance of NO 2 Molecules: Line Positionsand IntensitiesH49 Dolgov A.A., Potapov A., Panfilov V.A., Surin L.A.,Schlemmer S.New Millimeter-Wave Measurements of the NH 3 –CO andNH 3 –N 2 Molecular ComplexesH40 Asvany O., Brunken S., Potapov A., Kluge L.,Gärtner S., Schlemmer S.High-resolution Spectroscopy of Molecular IonsH41 Hakalla R., Szajna W., Zachwieja M., Piotrowska I.,Ostrowska-Kopeć M., Kolek P., Kepa R.First Analysis of the 1 - v” Progression of the Ångström Systemin the Rare 12 C 17 O Isotopic MoleculeH42 Tasinato N., Pietropolli Charmet A., Stoppa P.,Giorgianni S.He-, N 2 - and O 2 - Broadening Coefficients of Sulfur DioxideRovibrational Lines in the 9.2 µm RegionH43 Boudon V., Pirali O.High-Resolution Spectroscopy of Hexamethylenetetramine(HMT) C 6 N 4 H 12H44 Ulenikov O.N., Bekhtereva E.S., Bolotova I.B., AlbertS., Bauerecker S., Hollenstein H., Quack M.A High Resolution FTIR Spectroscopic Study of Collisional- Cooled CHF 3 : Re-Analysis of the Strongly Coupled Statesν 2 , ν 5 , and ν 3 +ν 6

Program of sessions 21Invited Lectures I Thursday, 9:00chairperson: McKellar R.I1 McCarthy M.C. 9:00Reactive and Highly Reactive Species: Characterizing KeyIntermediates in Combustion, Atmospheric, and InterstellarChemistries by Rotational SpectroscopyI2 Herbst E. 9:45New Telescopes, New Expectations, Puzzling ResultsPoster session J Thursday, 11:00J1 Elsayed B.A., El-Henawy A.A.Synthesis, Characterization, Antimicrobial and CytotoxicStudies on some Novel Transition Metal Complexes of Schiffbase Ligand derived from Sulfadiazine with Molecular OrbitalcalculationsJ2 Groner P., Albert S., Quack M.Effective Rotational Hamiltonian (ERHAM) for HighresolutionInfrared Spectra of Molecules with Internal RotorsJ3 Araki M., Takano S., Yamabe H., Tsukiyama K.,Kuze N.Radio Search for H 2 CCC toward HD 183143 as a Candidatefor a Diffuse Interstellar Band CarrierJ4 Marinakis S., Howard B.J.Zeeman Effects in Open-shell van der Waals ComplexesJ5 Kongolo Tshikala P., Lepère M.N − 2 , O− 2 and Air-broadening Coefficients of Lines in the ν 2Band of 13 C 16 O 2 at Room TemperatureJ6 Urbanczyk T. , Koperski J.High-temperature Pulsed Source of Cd 2 and CdRg Moleculesin Supersonic BeamJ7 Shepherd P.J., Chernov V.E., Dorofeev D.L.,Knyazev M.Yu.Quantum-classical Rydberg Electron Dynamics in a PolarMolecule

22 Program of sessionsJ8 Tudorie M., Robert S., Foldes T., Mahieux A.,Drummond R., Wilquet V., Vandaele A.C., VanderAuwera J.CO 2 Broadening and Shift Coefficients for the 2–0 Band ofCO and Influence on the Inversion of SOIR SpectraJ9 Makarov D., Boulet C.On the ECS Formalism Applied to 60-GHz Oxygen AbsorptionBand ProfileJ10 Vallejo M., Écija P., Cocinero E.J., Lesarri A.,Basterretxea F.J., Fernández J.A., Castaño F.Conformational Flexibility of Tropanes: The Rotational Spectrumof Pseudo-PelletierineJ11 Linton C., Granger A.D., Adam A.G., Frey S.E., LeA., Steimle T.C.Measurement of Hyperfine Structure and Permanent ElectricDipole Moments in the Electronic Spectrum of IridiumMonohydride and MonodeuterideJ12 Tyuterev V., Tashkun S., Rey M., Delahaye T.,Kochanov R., Nikitin A., Lamouroux J.Non-empirical Spectroscopic Models Derived from Potentialand Surfaces via High-order Contact Transformations: Statusof the MOL CT Program SuiteJ13 Rothman L.S., Gordon I.E., Li G.Review of the Recent and Future Extensions of the HITRANDatabase to Aid Remote Sensing of Diverse Planetary AtmospheresJ14 Brougher G.G., Cramer R.C., Dannenhoffer T.P.,Davis K.E., Everett R.M., Evoniuk C.J., HardwickJ.L., Huang J., O’Brien Johnson G.S., Kostur L.G.,Lyubimov I., Robertson S.J., Sidener M.J.Diode Laser Absorption Spectrum of Hot Bands of C 2 HDnear 2ν 1J15 Evangelisti L., Feng G., Gou Q., Grabow J.-U., CaminatiW.Halogen Bond and Hindered Motions in Freons by MicrowaveSpectroscopy

Program of sessions 23J16 Assaf J., Magnier S., El Haj Hassan F., Taher F.Theoretical Description of the Lowest-lying Electronic Statesof LuOJ18 Devi V.M., Benner D.C., Smith M.A.H., MantzA.W., Sung K., Brown L.R.Multispectrum Fitting to Determine Line Parameters withTemperature Dependence for the 2←0 Bands of 12 C 16 O,13 C 16 O, and 12 C 18 OJ19 Vaks V.L., Domracheva E.G., Pripolzin S.I.,Sobakinskaya E.A., Chernyaeva M.B.Applications of the High-Precise THz Nonstationary SpectroscopyJ20 Kalugina Y.N., Lique F.Potential Energy Surface and Collision Dynamics ofO 2 ( 3 Σ − g ) + H 2J21 Civiš S., Ferus M.A450 TiO 2 Anatase Nanoparticles: Nanomotors ConvertingCO 2J22 Ferus M., Civiš S., Michalčiková R., Španěl P., ShestivskaV., Kubelík P., Šponerová J.The Study of Transient Species and Precursors ofBiomolecules using Spectroscopic TechniquesJ23 Cuisset A., Pirali O., Sadovskii D.A.Rovibrational Spectroscopy of Bending Modes of DMSO:When THz/FIR Sources Reveal an Unusual Rotational BehaviourJ24 Eliet S., Guinet M., Cuisset A., Hindle F., BocquetR., Mouret G.Pollutants Monitoring in the sub THz Frequency DomainJ25 Morino I., Inoue M., Nakamae K., Miyamoto Y.,Kikuchi N., Yoshida Y., Yokota T., Uchino O.Atmospheric Greenhouse Gases Observed with a FourierTransform Spectrometer onboard GOSAT and Validation ofGOSAT Data

24 Program of sessionsJ26 Osman O., Mahmoud A.A., Ibrahim M., Refaat A.Preparation and Characterization of Modified Bio-Polymeras Bio SensorJ27 Lodi L., Yurchenko S.N., Kerridge A., Tennyson J.ExoMol: Molecular Line Lists for Astrophysical Applications.A theoretical Line List for Nickel HydrideJ28 Daumont L., Rekik G., Bonhommeau D., Rotger M.,Tyuterev Vl.G., Boudon V., Wenger C., DubernetM.-L.Databases of Infrared Spectra of Ethylene, Methane and Waterfor the VAMDC european e-infrastructureJ29 Szajna W., Hakalla R., Zachwieja M., Piotrowska I.,Ostrowska-Kopeć M., Kolek P., Kepa R.New Analysis of the Triplet (b 3 Σ– a 3 Π) System of the AlHJ30 Barbe A.,De Backer M.-R., Starikova E., Tashkun S.,Thomas X., Tyuterev V.Ozone FTS Spectrum in the Range 3300–3600 cm −1 Revisited:Half Theoretical / Half Empirical Model for the Polyadof Strongly Coupled (220)/(121)/(022) StatesJ31 Hezma A., Abdelghany A., Allam M., AbdelRazekE., El-Bahy G.Physical Studies of Nano-Hydroxapatite-Polyacrylic Acidwith Cellulose AcetateJ32 Ulenikov O.N., Bekhtereva E.S., Albert S., HollensteinH., Quack M.Joint Ro-Vibrational Analysis of Vibrational States ofCH 2 D 2 up to 9000 cm −1 and Experimental Determinationof r e and Internal Force Field Methane ParametersJ33 Lavrentieva N.N., Lugovskoy A.A., Sinitsa L.N.,Sukhov A.Study of D 2 O Absorption Spectrum in Silica AerogelJ34 Dudaryonok A.S., Lavrentieva N.N., Sinitsa L.N.,Serdyukov V.I., Vasilchenko S.S.Water Vapor Line Self-broadening Study in13400-14000 cm −1 Range

Program of sessions 25J35 Coudert L.H., Gutle C., Ilyushin V., Grabow J.-U.,Levshakov S.A.Spin-rotation, Spin-torsion, and Spin-spin Coupling in MethanolJ36 Martin-Drumel M.-A., Pirali O., Birk M., WagnerG., Coudert L.H.Line Position and Line Intensity Analyses of the HighresolutionSpectrum of the Water Molecule up to the FirstHexadJ37 Gulaczyk I., Kreglewski M.Theoretical Analysis of the Proton Tunneling and InternalRotation in 2-methylmalonaldehydeJ38 Zack L.N., Bucchino M.P., Ziurys L.M.Hyperfine Structure in Transition Metal Nitrides: ScN andYNJ39 Lodyga W., Kreglewski M., Pracna P., Urban Š.Recent Developments of the Loomis-Wood for Windows ProgramPackage for Interactive Assigning of Vibration-rotationSpectraJ43 Szajna W., Hakalla R., Zachwieja M., Piotrowska I.,Ostrowska-Kopeć M., Kolek P., Kepa R.Rotational Analysis of the E 1 Π – A 1 Π System of AlHJ44 Mondelain D., Kassi S., Campargue A., Barbe A.,De Backer M.-R., Starikova E., Tyuterev V.The CW-CRDS Spectra of the 16 O 18 O 16 O Ozone IsotopologueNear 6200 cm −1 : Experiment and Analysis of ThreeNew BandsJ45 Hezma A.M., Abdelghany A.M.Tissue Bonding Ability of Borate Analogue to Hench’s BioglassContaining Antibacterial AgentJ46 Ulenikov O.N., Bekhtereva E.S., Albert S.,Bauerecker S., Niederer H.-M., Quack M.High Resolution Spectroscopy and Vibrational Dynamics ofMethane 12 CH 4 and 13 CH 4 up to 12000 cm −1

26 Program of sessionsIoannes Marcus Marci Session K Thursday, 16:00chairperson: Jäger W.K1 Hougen J.T. 16:00High Resolution Molecular Spectroscopy: A Glance at thePresent, two Memories from the Past, and some HopefulSigns for the FutureK2 Cornell E. 16:45A Particle Physics Laboratory Inside a Molecule: Frequency-Comb Molecular Ion Spectroscopy and the Electron’s ElectricDipole MomentInvited Lectures L Friday, 9:00chairperson: Rothman L.L1 Yurchenko S.N. 9:00Theoretical Simulation of Molecular Spectra for Astrophysicaland Atmospheric Applications: Cool Stars, Brown Dwarfsand Extrasolar PlanetsL2 Frommhold L. 9:45Collision-Induced SpectroscopyContributed Lectures M Friday, 11:00chairperson: Xu Y.M1 Melandri S., 11:00Calabrese C., Maris A., Evangelisti L., Caminati W.Flexible Molecules: a Challenge for Rotational Spectroscopyand Computational Methods: The Rotational Spectra of 2-fluorobenzylamine, and Methylaminoethanol

Program of sessions 27M2 Lesarri A., 11:15Cocinero E.J.,Écija P., Basterretxea F.J., Grabow J.-U.,Fernández J.A., Castaño F.Rotational Spectra of Sugars: The Six Most-Stable Conformationsof RiboseM3 Doménech J.-L., 11:30Cueto M.Continuous-wave Stimulated Raman Spectroscopy Inside aHollow-core Photonic Crystal FiberM4 Tyuterev V., 11:45Kochanov R., Tashkun S., Holka F., Szalay P.New Model for Ab initio Ground Electronic State PotentialEnergy Surface of the Ozone Molecule and Extended VibrationPredictionsM5 Vaks V.L., 12:00Pripolzin S.I., Panin A.N., Paveliev D.G.High-precise Spectrometry of the Terahertz Frequency Range:Methods and DevicesM6 Dhyne M., 12:15Joubert P., Populaire J.-C., Fissiaux L., Lepère M.Infrared Spectroscopy of Gaseous Acetylene Mixtures fromLow to High TemperaturesCamber Concert Session Friday, 19:30chairperson: Di Lonardo G.Melzoch K.–The Rector’s greeting 19:35Jensen P.–The Pliva’s awards 19:40The String Quartet 19:55A. Dvořák: Op. 96, F-dur - American” (The Wihan Quartet)Allegro ma non troppo - Lento - Molto vivace Finale - Vivace manon troppoThe String Quintet 20:30F. Schubert: Op. 165, C-dur (The Wihan Quartet + Evžen Rattay(cello))Caminatti W.–Stirrup-glass 21:15

28 Program of sessionsContributed Lectures N Saturday, 9:00chairperson: Caminati WN1 Surin L., 9:00Potapov A., Schlemmer S.Millimeter-wave Spectrum of the OrthoH 2 –CO MolecularComplex: New Measurements and AssignmentsN2 Pitsevich G.G., 9:15Pitsevich G.A.Two-dimension Study of Methanol Internal Rotation in ArgonMatrixN3 Richard C., 9:30Margules L., Motiyenko R.A., Gröner P., Coudert L.H.,Guillemin J.-C.Spectroscopy of a Major Complex Organic Molecule: Mono-Deuterated Dimethyl EtherN4 Lee S.K., 9:45Yoon Y.W.Spectroscopic Observation of Benzyl-type Radicals using aTechnique of Corona Excited Supersonic ExpansionN5 Du L., 10:00Kjaergaard H.G.Gas Phase Infrared and Near Infrared Spectroscopy of aMedium Strength Hydrogen Bond Molecular Complex atRoom Temperaturechairperson: Urban Š.N6 Hinde R.J. 10:15Spin-orbit Transitions of Cl and Br Dopants in Solid Parahydrogen:A Quantum Monte Carlo StudyN7 Pogany A., 10:30Nwaboh J.A., Werhahn O., Ebert V.Towards Traceability in CO2 Spectroscopic Line ParameterMeasurements using Tunable Diode Laser Absorption Spectroscopy

Program of sessions 29N8 Lewerenz M., 10:45Jiang J., Mladenović M.Quantum Simulations of Helium Clusters with Open Shelland Ionic DopantsN9 Alijah A., 11:00Mohallem J.R., Diniz L.G.Core-mass Nonadiabatic Corrections to Molecules: H 2 , H + 2and IsotopologuesN10 Daneshvar L., 11:15Buldyreva J.Line Mixing Effects in CO 2 Spectra Modelled by an Energy-Corrected Sudden Approach

Invited LecturesASeptember 4, Tuesday, 9:00 – 10:30

32 Invited Lectures, A2Pique N.

Invited Lectures, A2 33Ultra sensitive Cavity Ring Down Spectroscopyof methane and hydrogen between 1.26 and 1.71 μm.A. Campargue, O. Leshchishina, L. Wang, D. Mondelain, S. KassiUniversité Grenoble 1/CNRS, UMR5588 LIPhy, Grenoble, F-38041, FranceAlain.Campargue@ujf-grenoble.frThe fibered DFB laser CW-CRDS spectrometer developed in Grenoble allowsrecording absorption spectra with a typical noise equivalent absorption of α min ≈ 5×10 -11cm -1 , over the wide 5850-7920 cm -1 range. A detection limit of α min ≈ 5×10 -13 cm -1 hasbeen achieved recently by averaging CRDS spectra for several hours.The absorption spectra of methane and hydrogen have been investigated by CW-CRDSin order to fulfil important needs in planetary and atmospheric sciences and testing themost advanced theoretical calculations, respectively.Empirical line lists were constructed from 5852 to 7919 cm -1 for methane at roomtemperature and at 80 K (Fig. 1). The WKMC (Wang, Kassi, Mondelain, Campargue)lists 1 include about 43000 and 46420 lines at 80±3 K and 296±3 K, respectively. The“two temperature method” provided lower state energy values, E emp , for about 24000transitions. The clear propensity of the derived low J values of 12 CH 4 and 13 CH 4 to beinteger illustrates the quality of the lower state energy values. The WKMC list at 80 Khas been successfully applied in a large range of temperature conditions existing onTitan 1 , Uranus, Pluto, Saturn and Jupiter.Campargue A.Leshchishina O.Wang L.Mondelain D.Kassi S.Fig. 1: Comparison of the CW-CRDS spectra of methane recorded at roomtemperature (upper panel) and 79 K (lower panel) in the 1.58 μm transparency window.Very weak electric quadrupole transitions of the first overtone band of H 2 and D 2 weredetected by CW-CRDS. They include the weakest hydrogen transitions reported so farby absorption spectroscopy (minimum intensity on the order of 1.8×10 -31 cm/molecule).Line intensities were obtained with a 2% uncertainty from a fit of the line profile using aGalatry line shape. The measured positions and intensities are found to agree very wellwith recent theoretical predictions which take into account relativistic and quantumelectrodynamic corrections as well as effects of the finite nuclear mass 2 .[1] A. Campargue, L. Wang, S. Kassi et al. Icarus. 219, 110 (2012).[2] A. Campargue, S. Kassi, K. Pachucki, J. Komasa, PCCP. 14, 802 (2012).

Contributed LecturesBSeptember 4, Tuesday, 11:00 – 12:30

36 Contributed Lectures, B1Chirped-pulse broadband rotational spectroscopy of large moleculesV. Alvin Shubert, David Schmitz, Thomas Betz and Melanie SchnellCenter for Free-Electron Laser Science, Hamburg, Germany;Max-Planck-Institut für Kernphysik, Heidelberg, Germany,melanie.schnell@asg.mpg.deShubert V.A.Schmitz D.Betz T.Schnell M.Important technological advances have enabled the recent development of thebroadband chirped-pulse Fourier transform microwave spectroscopy technique. In theexperiment, the microwave frequency is linearly swept (with, to date, a demonstratedbandwidth of 12 GHz) within a short time. This chirp efficiently polarizes the molecularsample at all resonances within its frequency range. The speed of this new techniqueremoves one of the major disadvantages of cavity-based Fourier transform microwavespectroscopy, which has been its slowness. As a consequence, rotational spectroscopy ismoving towards investigations concentrating on determining the structure and dynamicsof ever larger and more complex molecules, e.g. the study of isomerization reactions. Inthis contribution, we will present our newly built COMPACT chirped-pulsespectrometer based in Hamburg, its recent applications to large and complex molecules,and our recent findings, such as stepwise multiple excitations in benzonitrile and theinteraction between internal rotation and nuclear quadrupole moment in parahalotoluenes.

Contributed Lectures, B2 37Towards a MEMS Based External Cavity Tunable Infrared Laser forSpectroscopic ApplicationsT. M. Fahim Amin 1 , Quamrul M. Huda 2 , Yuebin Ning 3 , Graham McKinnon 4 , JohnTulip 5 , Wolfgang Jäger 61 Department of Chemistry and Department of Computer and Electrical Engineering,University of Alberta, Canada, tmfahim@ualberta.ca; 2 Department of Chemistry andDepartment of Computer and Electrical Engineering, University of Alberta, Canada,mqhuda@ualberta.ca; 3 Norcada, Inc., Canada, yuebin@norcada.com; 4 Norcada Inc.,Canada, graham@norcada.com; 5 Boreal Laser, Inc., Canada, jtulip@telus.net;6 Department of Chemistry, University of Alberta, Canada, wolfgang.jaeger@ualberta.caFahim AminHuda Q.M.Ning Y.McKinnon G.Tulip J.Jager W.Laboratory high resolution molecular spectroscopy has benefitted greatly from thetremendous advances in infrared diode laser technology in recent years. However, thehigh cost and often limited tuning range currently hinder their more widespread use incommercial applications, such as trace gas sensing, industrial process control, andmedical diagnostics.Diode lasers in external cavity configuration overcome the tuning range problem, butare currently assembled from discrete components and are fairly complex as a result.Microelectromechanical systems (MEMS) technology offers the possibility to integrateoptical components for the external cavity laser on chip level dimensions and can beused for mass production.A MEMS comb drive actuator will be used to rotate and translate the opticalcomponents of the external cavity to provide a wide laser tuning range. In thispresentation, details about the external laser design will be shown and our progress inMEMS actuator design and fabrication will be given.Fig. 1: External cavity laser in Littman-Metcalf configuration.Fig. 2: Detail of a virtual pivotpoint rotary comb actuator.

38 Contributed Lectures, B3Chirped pulse rotational spectroscopy and structures of the hexamer,heptamer and nonamer water clustersCristobal Pérez, 1 Matt T. Muckle, 1 Daniel P. Zaleski, 1 Nathan A. Seifert, 1Berhane Temelso 2 , George C. Shields 2 , Zbigniew Kisiel, 3 Brooks H. Pate 11 Department of Chemistry, University of Virginia, McCormick Road, Charlottesville, VA22903, USA (brookspate@virginia.edu); 2 Dean’s Office, College of Arts and Sciencesand Department of Chemistry, Bucknell University, Lewisburg, PA 17837, USA(George.shields@bucknel.edu); 3 Institute of Physics, Polish Academy of Sciences, Al.Lotników 32/46, 02-668 Warszawa, Poland (kisiel@ifpan.edu.pl)Perez C.Muckle M.T.Zaleski D.P.Seifert N.A.Temelso B.Shields G.C.Kisiel Z.Pate B.H.Studies of small water clusters provide an entry point to understanding the intricatehydrogen bonding networks in liquid water and have been the object of muchexperimental and theoretical work. The hexamer cluster level is the first in which theglobal minimum geometry departs from the simple ring geometry and takes on the formof a three-dimensional, cross-linked structure. Theory predicts three low energy forms:the prism, cage and book conformers. Rotational spectra of all three forms have nowbeen observed simultaneously in supersonic expansion by means of chirped-pulse,Fourier-transform microwave spectroscopy. 1 Variation of carrier gas providedunambiguous experimental evidence that it is the cage form that is the most stable of thethree.The sensitivity of the chirped-pulse experiment allowed observation of all six singlysubstituted 18 O species obtained by using 15% enriched H 18 2 O. The rotational constantsof seven isotopic species available for each hexamer facilitated precise determination ofoxygen framework geometry for all three of these clusters, in spectacular 0.01-0.02 Åagreement with O…O distances from vibrationally averaged ab initio calculations.Rotational spectra of the lowest energy forms of the water heptamer, (H 2 O) 7 , and thenonamer, (H 2 O) 9 , clusters have also been observed, and the 18 O substitution study forthe heptamer allowed determination of its oxygen framework geometry. These resultsand their connections with the properties of bulk water will be discussed.Fig. 1: The observed cage, prism and book geometries of the water hexamer, (H 2 O) 6 .References[1] C. Perez, M.T. Muckle, D.P. Zaleski, N.A. Seifert, B. Temelso, G.C. Shields,Z.Kisiel, B.H. Pate, Science 336, 897, 2012.

Contributed Lectures, B4 39Comb-assisted spectroscopy of molecular ions in the MIROskar Asvany, Jürgen Krieg, Stephan SchlemmerAsvany O.Krieg J.Schlemmer S.I. Physikalisches Institut, Universität zu Köln, Germany, asvany@ph1.uni-koeln.deA commercial mid-infrared optical parametric oscillator (OPO) with optical output around 2564-3125 cm -1 is combined with a frequency comb in the near-infrared for highly accurate frequencymeasurement. The idler frequency of the OPO is determined with a wavemeter to an accuracy ofbetter than 50 MHz, and then measured very accurately by analyzing the pump and signal beatfrequencies with the comb. The beat readout is done via two spectrum analyzers (or counters).The setup allows for a wide and continuous scanning ideal for recording unknown spectra of coldmolecules. The potential of this approach is demonstrated by measuring a rovibrational line ofCH 5 + in a cold ion trap. The spectrum analyzers currently limit the error of the frequencydetermination to about 150 kHz with ample room for future improvements.

40 Contributed Lectures, B5Laboratory and Space Infrared Detection of C 60+ .Dmitry Strelnikov 1 , Artur Boettcher 1 , Bastian Kern 1 and Manfred Kappes 11Institute of Physical Chemistry, KIT, Karlsruhe, Germany, dmitry.strelnikov@kit.edu;Strelnikov D.Boettcher A.Kern B.Kappes M.Mass-selected C 60+deposition into cryogenic neon and argon matrices followed byinfrared and UV-Vis absorption measurements allowed us to detect a new infrared band,originating from C 60+ . Another infrared absorption band attributed previously to C 60+was re-assigned as C 60- . We compared the laboratory infrared absorption spectra of C 60+to the infrared emission spectra, measured by Spitzer telescope of different circumstellarsources, where C 60 was recently detected. Several astronomical objects were found,where emission features of C 60+ , including the previously unknown infrared band of C 60+can be unequivocally observed. Laboratory measurements were supported by DFT andTD-DFT calculations.

Contributed Lectures, B6 41Depletion spectroscopy of water and water-methane clusters insuperfluid helium nanodropletsShengfu Yang, 1 Andrew M Ellis, 1 Ben Shepperson, 1 Adrian Boatwright, 1 FengCheng 1 and Daniel Spence 11Department of Chemistry, University of Leicester, UK, sfy1@le.ac.ukHelium nanodroplets are large helium clusters typically containing 10 3 -10 6 heliumatoms. 1 They are superfluid and have an exceptionally high thermal conductivity; as aresult, foreign species, when captured by helium nanodroplets, can be cooled rapidly tothe equilibrium temperature of helium nanodroplets, 0.38 K, by evaporative loss ofhelium atoms. 2 Most atoms and all molecules enter helium nanodroplets rather than siton the surface; when more than one dopant is picked up, agglomeration of dopants willoccur. Due to the superfluidity and the ultra-low temperature, helium nanodroplets offeran idea cryogenic environment for the formation and the investigation of molecules andmolecular clusters.We have formed water clusters and binary clusters formed by water and methane insidesuperfluid helium nanodroplets and have investigated the vibrational spectra bydepletion spectroscopy technique. 3 Infrared spectroscopy have been recorded atdifferent ion channels in the mass spectrum, such as m/z = +19, +37, +55, etc., whichallows the correct assignment of each peak (see Figure 1). In addition to depletionsignals which correspond to the absorption of photons and the consequent depletion ofhelium nanodroplets, we have also observed enhancement signals in the photon counterwhich indicate long-lived vibrational states of water and water-methane clusters.Yang S.Ellis A.M.Shepperson B.Boatwright A.Cheng F.Spence D.Fig. 1: Spectra of water clusters recorded at different ion channels.References[1] J. P. Toennies and A. F. Vilesov, Angew. Chemie Int. Ed. 43, 2662, 2004.[2] W. L. Lewis, B. E. Applegate, J. Sztáray, B. Sztáray, T. Baer, R. J. Bemish and R.E. Miller, J. Am. Chem. Soc. 126, 11283, 2004.[3] M. Y. Choi, G. E. Douberly, T. M. Falconer, W. K. Lewis, C. M. Lindsay, J. M.Merritt, P. L. Stiles, and R. E. Miller, Int. Rev. Chem. Phys. 25, 1952, 2006.

Invited LecturesCSeptember 4, Tuesday, 14:30 – 16:00

44 Invited Lectures, C1Spectroscopy of Large Hydrogen Clusters in He DropletsTakamasa MomoseDepartment of Chemistry, The University of British Columbia, Canada,momose@chem.ubc.caMomose T.Quantum clusters of molecular hydrogen have been attracted great attention because ofits possible superfluid phase. Parahydrogen has been predicted to undergo Bose-Einstein condensate (BEC) and to exhibit a superfluid phase below 4 K [1], but it hasnot been observed yet due to the freezing of bulk hydrogen systems at 13.8K. Clustersare known to have significantly lower freezing temperature than their bulk systems dueto the size effect [2], so that one may be able to achieve fluid phase of molecularhydrogen below the predicted superfluid transition temperature. Thus, clusters ofmolecular hydrogen are very appealing system for the observation of possible superfluidphase of hydrogen. We have been investigating hydrogen clusters doped in He dropletsby LIF spectroscopy of co-doped prove molecules [3,4]. The observed LIF spectrashowed clear evidence of non-rigidity of hydrogen clusters of up to 2,000 at 0.4 K, butno signature of superfluidity was detected. Recently, we found that the lineshape of IRdepletion spectra of CH 4 in He droplets carries information characteristic to superfluidenvironment [5]. We are now investigating properties of hydrogen clusters in Hedroplet using the high-resolution IR depletion spectra of CH 4 . We will discuss theproperties of hydrogen clusters (N = 1 - 1,000) and possible superfluid phase ofmolecular hydrogen based on our observed spectra.References[1] V. L. Ginzburg and A. A. Sobayanin, JETP Lett. 15, 242 (1972).[2] R. S. Berry, Adv. Chem. Phys. 70, 74 (1988).[3] S. Kuma, et al. J. Chem. Phys. 127, 214301 (2007).[4] S. Kuma et al. J. Phys. Chem. A 115, 7392 (2011).[5] A. Ravi et al. Phys. Rev. A 84, 020502 (2011).

Invited Lectures, C2 45Chiral recognition in jet-cooled complexes: an electronic andvibrational spectroscopy studyAnne Zehnacker-Rentien 1Zehnacker-Rentien A.1 Institut des Sciences Moléculaires d’Orsay CNRS Univ. Paris Sud F-91405 OrsayFrance. anne.zehnacker-rentien@u-psud.frChiral recognition plays a major role in life chemistry and is thought to happen throughthe formation of weakly bound complexes involving specific interactions. Forming andstudying these complexes in a supersonic expansion allows shedding light on the forcesresponsible for chiral recognition.We have focused on hydrogen-bonded complexes, which have been studied by meansof IR-UV double resonance spectroscopy in a supersonic expansion as well as IRMPDin an ion trap.We have shown that the ν(OH) stretch mode region is a good signature of the chiralrecognition process 1,2 . In addition, it often shows a complicated spectroscopic patterndue to combination bands with low-frequency modes, as we have already observed forother jet-cooled hydrogen-bonded complexes 3 .* *****Heterochiral complexHomochiral complexReferences[1] A. Zehnacker, M. A. Suhm, Angewandte Chemie-International Edition 47, 6970,2008.[2] D.Scuderi, K.Le Barbu-Debus, A. Zehnacker Physical Chemistry Chemical Physics13, 17916, 2011.[3] N. Seurre, K. Le Barbu-Debus, F. Lahmani, A. Zehnacker-Rentien, J. SepiolChemical Physics 21, 295, 2003.

Poster sessionDSeptember 4, Tuesday, 16:30

48 Poster session, D1Spectroscopic Observation of Jet-Cooled 2-Halo-m-Xylyl RadicalsYoung Wook Yoon 1 , Sang Kuk Lee 21 Department of Chemistry, Pusan National University, Korea, yywook630@naver.com2 Department of Chemistry, Pusan National University, Korea, sklee@pusan.ac.krYoon Y.W.Lee S.K.Free radicals play a vital role as intermediate in many chemical reactions including thatinvolved in combustion and chemical synthesis, and those that occur in the atmosphereand interstellar space. Benzyl radical, a prototypical aromatic free radical, has beenbelieved to be an important intermediate in aromatic chain reactions and the subject ofnumerous spectroscopic works. On the other hand, benzyl-type radicals have receivedless attention due to the difficulties associated with the identification of the species andpossible rearrangement of substituents at the transition state.The jet-cooled 2-fluoro- and 2-chloro-m-xylyl radicals were generated and vibronicallyexcited in a corona excited supersonic expansion from precursor 2-fluoro- and 2-chlorom-xylenes,respectively, seeded in a large amount of carrier gas He. The well-resolvedvisible vibronic emission spectra of the jet-cooled 2-fluoro- 1 and 2-chloro 2 -m-xylylradicals were recorded using a long-path monochromator. From the analysis of thespectrum, we determine an accurate electronic energy of the D 1 → D 0 transition and thefrequencies of vibrational modes in the ground electronic state by comparison withthose of ab initio calculations and the known spectroscopic data of 2-halo-m-xylene forthe first time.20001500FCH 2 •0 0 0Intensity1000110 6b1014106a 0 1500* *018000 19000 20000 21000 22000Wavenumber (cm -1 )References[1] Y. W. Yoon, S. K. Lee, J. Chem. Phys. 136, 024309, 2012.[2] Y. W. Yoon, C. S. Huh, S. K. Lee, Chem. Phys. Lett. 525-526, 44, 2012.

Poster session, D2 49Carbohydrate-Aromatic Complexes Investigated byBroadband Microwave SpectroscopyThomas Betz, David Schmitz, V. Alvin Shubert and Melanie SchnellCold and Controlled Molecules Groupat the Center for Free-Electron Laser Science,Notkestrasse 85, D-22607 Hamburg, GermanyandMax-Planck-Institut fuer Kernphysik,Saupfercheckweg 1, D-69117 Heidelberg,GermanyBetz T.Schmitz D.Shubert V.A.Schnell M.A new broadband microwave spectrometer for the structural investigation ofbiologically relevant molecules in the gas phase is presented. The set up will be used tostudy the recognition of cyclic carbohydrates and aromatic molecules. This interactionis of significant importance in biological systems, for example, the recognition of cellsby lectins. The carbohydrate partners will be represented by gluco-, galacto andfucopyranose, whereas benzene, indole, and tryptophan serve as model molecules forthe aromatic recognition sites. The complexes will be formed by simultaneously seedingthem into a supersonically expanding noble gas.The rotational spectra of these complexes will be recorded by employing the novelChirped Pulse Fourier Transform Microwave (CPFTMW) spectroscopy technique 1 .This will allow the fast acquisition of the molecular response to microwave radiation inthe range of 2 to 8 GHz and thus enables the comparison of different molecularEarlier investigations used infrared ion dip (IRID) vibrational spectroscopy tocharacterize the involved binding mechanism of these systems 2 . Measuring therotational spectra will complement this work by allowing the direct investigation of thestructure of the molecular complexes. This knowledge will deepen the understanding ofthe conformational properties and changes involved in the recognition process.TrpGalReferences[1] Brown et al., Rev. Sci. Instrum., 79(5), 053103 (2008)[2] Stanca-Kaposta et al., PCCP, 9(32), 4444 (2007)

50 Poster session, D3Ab-initio normal-mode vibrational displacement vectors for the threeC-H stretching vibrations along the internal rotation path in methanolJon T. Hougen 1 , Li-Hong Xu 2 , Ronald M. Lees 21 Sensor Science Division, National Institute of Standards and Technology,Gaithersburg, MD 20899-8441, USA, jon.hougen@nist.gov; 2 Centre for Laser, Atomic,and Molecular Sciences (CLAMS), Department of Physics, University of NewBrunswick, Saint John, NB, Canada, E2L 4L5, lxu@unb.ca, lees@unb.caHougen J.T.Xu L.-H.Lees R.M.Modern quantum chemistry packages can be used to determine the small-amplitudevibrational frequencies i() and Cartesian displacement vectors d i() along a largeamplitudeinternal rotation (torsional) coordinate . We focus here on the d i() for thethree CH stretching motions ( 2, 3, and 9) along the steepest-descent internal rotationpath in methanol (CH 3OH), which are interesting because the symmetry environmentof each C-H bond changes during the internal rotation, i.e., each of the methyl bondstakes turns passing through the plane of symmetry of the COH frame of the molecule.Graphical displays show that the d i() for frame atoms have a three-fold periodicityalong the torsional coordinate, i.e., they are given by Fourier series in cos3n or sin3nwith integer n. On the other hand, the d i() for each methyl hydrogen have only 2periodicity along the torsional coordinate, with Fourier series in cosn or sinn. Termsin the simplified torsion-rotation Hamiltonian resemble terms in the simplifiedHamiltonians for the Jahn-Teller and Renner-Teller vibronic problems. The torsionvibrationcoupling terms for the present problem take the formk 1(e +i Q + 2 + e -i Q - 2 ) + k 2(e -2i Q + 2 + e +2i Q - 2 ),where Q = Q x iQ y represent components of a “doubly-degenerate vibration” formedby combining 2 and 9. Closed form equations for the d i() can be obtained for thelimiting cases with either k 1 = 0 or k 2 = 0. If only the first (or second) coupling term ispresent, these d i() transform into their negatives (or themselves) when the moleculeundergoes one full internal rotation. For the CH stretches in methanol the two termsseem to be of almost equal importance. We also consider calculations of the A/Etorsional splittings in the excited v = 1 fundamental states of the three CH stretches frominformation given by a quantum chemistry calculation. The splitting in 3 has the samesign as the ground state, but for 2 and 9 it has a sign opposite to the ground state.Several papers in the literature give theoretical explanations for this sign behavior usingperturbation theory based on a diabatic treatment, where the interaction terms arepresent in the potential energy expression (e.g., the terms given above). Quantumchemistry output corresponds, however, to an adiabatic situation where all vibrationtorsioninteraction terms in the potential energy surface have been “diagonalized out,”so that the torsion-vibration interactions are transferred to the kinetic energy operator,where they appear as a “new Coriolis interaction term.” The coefficient in front ofthis new Coriolis operator depends on derivatives with respect to of the d i() vectors.Quantum-mechanical situations where all perturbations occur in the kinetic energyoperator are relatively unfamiliar to high-resolution molecular spectroscopists, so thenew features in such a calculation will be described briefly.

Poster session, D4 51The WKMC empirical line lists (5852-7919 cm -1 )for methane between 80 K and 296 KA. Campargue, L. Wang, O. Leshchishina, D. Mondelain, S. KassiUniversité Grenoble 1/CNRS, UMR5588 LIPhy, Grenoble, F-38041, FranceAlain.Campargue@ujf-grenoble.frThe methane line list included in the last version of the HITRAN and GEISA databases,is insufficient to fulfil important needs for planetary and atmospheric sciences for threemain reasons: (i) it lacks in sensitivity especially in the transparency windows, (ii)except for a few strong lines, it does not provide lower state energy levels necessary tocalculate the temperature dependence of the line intensities, (iii) transitions due to theCH 3 D and 13 CH 4 isotopologues are not systematically identified.During the five last years, we have constructed empirical line lists for methane at roomtemperature and at 80 K from spectra recorded by (i) differential absorptionspectroscopy (DAS) in the high energy part of the tetradecad (5852-6195 cm -1 ) and inthe icosad (6717-7589 cm -1 ) (ii) high sensitivity CW-Cavity Ring Down Spectroscopy(CRDS) in the 1.58 μm and 1.28 μm transparency windows (6165-6750 cm -1 and 7541-7919 cm -1 , respectively). We have recently assembled the global line lists for methanein natural isotopic abundance, covering the spectral region from 5854 to 7919 cm -1 1, 2 .Campargue A.Leshchishina O.Wang L.Mondelain D.Kassi S.Fig. 1: The WKMC empirical line lists for methane at 80 K and 296 K showingthe lines of 13 CH 4 and CH 3 D in “natural” methane.These WKMC (for Wang, Kassi, Mondelain, Campargue) empirical lists include about43000 and 46420 lines at 80±3 K and 296±3 K, respectively. The “two temperaturemethod” provided lower state energy values, E emp , for about 24000 transitions. Theobtained data sets allow us to account for most of the temperature dependence of theabsorption over the considered region. The WKMC list at 80 K has been successfullyapplied in a large range of temperature conditions existing on Titan 1 , Uranus, Pluto,Saturn and Jupiter.[1] A. Campargue, L. Wang, S. Kassi, D. Mondelain, B. Bézard, E. Lellouch, A.Coustenis, C. de Bergh, M. Hirtzig, P. Drossart. Icarus. 219, 110-128 (2012).[2] A. Campargue, O. Leshchishina, L. Wang, D. Mondelain, S. Kassi, A.V. Nikitin,JQSRT in press.

52 Poster session, D5The 2 and 4 bending fundamental bands of 15 ND 3Elisabetta Canè 1 , Gianfranco Di Lonardo 2 , Luciano Fusina 3 , GiandomenicoNivellini 4 , Filippo Tamassia 5 , Mattia Villa 61 Dpt. Chimica Fisica e Inorganica, Italy, elisabetta.cane@unibo.it; 2 Dpt. Chimica Fisicae Inorganica, Italy, gianfranco.dilonardo@unibo.it; 3 Dpt. Chimica Fisica e Inorganica,Italy, luciano.fusina@unibo.it; 4 Dpt. Chimica Fisica e Inorganica, Italy,gd.nivellini@gmail.com; 5 Dpt. Chimica Fisica e Inorganica, Italy,filippo.tamassia@unibo.it; 6 Dpt. Chimica Fisica e Inorganica, Italy,mattia.villa86@gmail.comCane E.Di LonardoFusina L.Nivellini G.Tamassia F.Villa M.Fourier transform spectra of 15 ND 3 have been recorded in the region between 450 and1600 cm -1 at a resolution of 0.005 cm -1 using the DA3.002 Bomem interferometer inBologna. Sample pressures of 0.6 and 10 torr were used in a 0.18 m absorption cell.About 1800 transitions, with J’ and K’ up to 15, have been assigned to the 2 and 4bending fundamentals observed in the recorded region. They connect the (s) and (a)inversion-rotation-vibration levels of the ground and excited states according to the (s)↔ (a) selection rule. All transitions have been analyzed simultaneously to provide aquantitative description of the inversion-rotational pattern of the v 2 =1 and v 4 = 1excited states. The adopted model Hamiltonian includes all symmetry-allowedinteractions between and within the excited states. The energies of the ground statelevels have been calculated by means of the precise spectroscopic parameters reportedby Fusina et al. 1 . The standard deviation of the fit, 0.00085 cm -1 , is about two times theestimated wavenumber precision. We plan to extend the analysis to J’ and K’ values upto 20, by recording new spectra using a multipass cell with optical path length up to 10m, in order to obtain results qualitatively similar to those available for 14 ND 3 2 .References[1] L. Fusina, M. Carlotti, G. Di Lonardo, S.N. Murzin, O.N. Stepanov J Mol.Spectrosc. 147, 71, 1991.[2] L. Fusina, G. Di Lonardo, J.W.C. Johns, J Mol. Spectrosc. 118, 397, 1986.

Poster session, D6 53A joint experimental and computational study on the vibrational andro-vibrational spectroscopy of HFC-32Nicola Tasinato 1 , Giorgia Regini 1,2 , Paolo Stoppa 1 , Andrea Pietropolli Charmet 1 ,Alberto Gambi 3Tasinato N.Regini G.Stoppa P.Pietropolli CharmetGambi A.1 Dipartimento di Scienze Molecolari e Nanosistemi, Università Ca’ Foscari Venezia,Calle Larga S. Marta 2137, I–30123 Venezia, Italy, tasinato@unive.it; 2 Presentaddress: Università degli Studi di Trieste, Piazzale Europa 1, I-34127 Trieste, Italy;3 Dipartimento di Chimica, Fisica e Ambiente, Università degli Studi di Udine, ViaCotonificio 108, I–33100 Udine, ItalyDifluoromethane (CH 2 F 2 , HFC-32) is a hydro-fluorocarbon which has been proposed asa valid replacement for the more environmentally hazardous CFCs and HCFCs. Inparticular, its mixture with CF 3 CH 3 , CF 3 CH 2 F and CF 3 CHF 2 is widely used asrefrigerant. Because of the commercial applications, the atmospheric concentration ofCH 2 F 2 has increased rapidly since 1990s and its abundance was 3 pptv in 2005. Further,owing to the high dipole moment of 1.9785 D, CH 2 F 2 has attracted attention as anefficient laser medium for the generation of strong far infrared laser lines when opticallypumped by CO 2 lasers. Therefore, over the years this molecule has been the subject ofseveral experimental and theoretical investigations.In this contribution we present the results of an integrated experimental and theoreticalstudy about the vibrational and ro-vibrational properties of CH 2 F 2 . The gas-phasespectra have been investigated at medium resolution (0.2 - 1 cm -1 ) in the range 400 -7000 cm -1 and integrated absorption cross sections have been determined over the 400 -5000 cm -1 region. Ab initio calculations, carried out at the CCSD(T) level in conjunctionwith large basis sets of either the correlation-consistent or the atomic natural orbitalhierarchies, have been performed to generate both the potential energy- and dipolemoment-surfaces. Vibrational as well as ro-vibrational parameters have beendetermined from the VPT2 treatment of the quartic-semidiagonal PES, and theanharmonic couplings within the ν1, 2ν2, 2ν8three level system have beenmodelled. Spectral simulations, which reproduce the partially resolved rotationalstructure of the observed spectra, have been performed by using the ro-vibrationalHamiltonian constants and the relevant coupling terms computed ab initio. Work is inprogress for extending the vibrational quantum assignment in the NIR region up to12000 cm -1 as well as for the computation of a full quartic force field.

54 Poster session, D7IR spectroscopy of HCFC-31 from the FAR up to the NIRregion: a combined experimental and computational studyAndrea Pietropolli Charmet 1 , Paolo Stoppa 1 , Nicola Tasinato 1 , SantiGiorgianni 1 , Cristina Puzzarini 2 , Malgorzata Biczysko 3 , Julien Bloino 3 ,Chiara Cappelli 3 , Ivan Carmineo 31 Dipartimento di Scienze Molecolari e Nanosistemi, Università Ca’ Foscari Venezia,Calle Larga S. Marta 2137, I–30123 Venezia, Italy, jacpnike@unive.it; 2 Dipartimento diChimica "G. Ciamician", Universita' di Bologna, Via F. Selmi, 2, 40126 Bologna, Italy;3 Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, ItalyPietropolli CharmetStoppa P.Tasinato N.Giorgianni S.Puzzarini C.Biczysko M.Bloino J.Cappelli C.Carmineo I.Many absorption bands of chlorofluoromethane (CH 2 FCl, HCFC-31) falling in theatmospheric window have been the subject of high resolution studies, but up to now thevibrational analysis of its infrared spectra up to the overtone region is still lacking. Herewe present the results of the detailed study of its vibrational features in the range 300 –9000 cm -1 . The gas phase Fourier transform infrared spectra of HCFC-31 have beenrecorded at medium resolution (up to 0.2 cm -1 ) from the far up to the near infraredregion. Besides to all the fundamentals, the vibrational analysis has led to theassignment of many overtone and combination bands. From the absorption cross sectionspectrum obtained by multi-spectrum least squares analysis, accurate values ofintegrated band intensities have been determined for all the most relevant absorptionsfalling in the range 400 – 6000 cm -1 . By employing a narrowband model and taking intoaccount all the data in the range 400 – 2500 cm -1 , the radiative forcing as well as theGlobal Warming Potential (GWP) of HCFC-31 have been determined. The vibrationalanalysis has been supported by high level quantum chemical computations performedby employing both the second-order Møller-Plesset perturbation theory (MP2) and thecoupled cluster method with single and double excitations augmented by a perturbativetreatment of connected triples, CCSD(T). Different correlation consistent basis setshave been used to compute reliable values of vibrational frequencies, anharmonicityconstants, interaction parameters as well as band intensities.

Poster session, D8 55The rotational spectrum of 13 C 2 HD and 12 C 2 HD in the ground andexcited bending states: a global analysisLuca Dore 1 , Claudio Degli Esposti 1 , Luciano Fusina 2 , Filippo Tamassia 2 ,Gianfranco Di Lonardo 21 Dipartimento di Chimica “G. Ciamician”, Università di Bologna, Italy,claudio.degliesposti@unibo.it, luca.dore@unibo.it;2 Dipartimento di Chimica Fisica e Inorganica, Università di Bologna, Italy,luciano.fusina@unibo.it, filippo.tamassia@unibo.it, gianfranco.dilonardo@unibo.itDore L.Degli Esposti C.Fusina L.Tamassia F.Di Lonardo G.The pure rotational spectra of 13 C 2HD and 12 C 2HD were detected in the range 114-687GHz. Lines belonging to the ground vibrational state were observed from J”=1 toJ”=11. Several absorption lines were also detected in v 4=1 (Π), v 5=1 (Π), v 4=2 (Σ andΔ), v 5=2 (Σ and Δ), v 4=v 5=1 (Σ − , Σ + and Δ), v 4=3 (Π and Φ) and v 5=3 (Π and Φ). Thetransitions detected in this work were fitted together with all the infrared lines availablein literature for the bending states. The global fits allowed a very accurate determinationof the spectroscopic parameters of these molecules.

56 Poster session, D9The stretching-bending bands of 12 C 2 D 2Luciano Fusina 1 , Gianfranco di Lonardo 1 , Mattia Villa 1 , Filippo Tamassia 1 ,Elisabetta Cané 11 Dipartimento di Chimica Fisica e Inorganica, Università di Bologna, Italy,luciano.fusina@unibo.it, gianfranco.dilonardo@unibo.it, mattia.villa86@gmail.com,filippo.tamassia@unibo.it, elisabetta.cane@unibo.itFusina L.Di LonardoVilla M.Tamassia F.Cane E.The infrared spectrum of the perdeuterated acetylene (C 2D 2) has been recorded from900 cm −1 to 5500 cm −1 by Fourier transform spectroscopy (FTIR) at a resolution rangingbetween 0.004 cm −1 (at 500 cm −1 ) and 0.01 cm −1 (at 5000 cm −1 ).Sixty five bands involving the ν1, ν2, ν3stretching fundamentals and the ν1+ ν3,ν2+ ν3stretching-stretching combination modes associated with the ν4and ν5bendingvibrations have been observed and assigned.In total, more than 5000 transitions have been considered in the investigated spectralregion.The transitions relative to each stretching mode, including its overtone, hot andcombination bands involving bending modes, were analysed simultaneously. Weobtained five sets of spectroscopic parameters. The Darling-Dennison interactionbetween 2ν4and 2ν5, which was demonstrated to be important in the analysis of thepure bending states, was also considered between the same levels associated with thevarious stretching states.The standard deviation for each global fit was smaller than 0.001 cm −1 .

Poster session, D10 57The first high-resolution analysis of the 6 fundamental band ofmonoisotopic HC 35 Cl 3Petr Pracna 1 , Adina Ceausu-Velcescu 2 , Veli-Matti Horneman 31 J. Heyrovsky Institute of Physical Chemistry, v.v.i., Academy of Sciences, CzechPracna P.Ceausu-Velcescu A.Horneman V.-M.Republic, pracna@jh-inst.cas.cz; 2 Univ. de Perpignan Via Domitia, Perpignan,France, adina@univ-perp.fr; 3 University of Oulu, Finland,Veli-Matti.Horneman@oulu.fiChloroform (HCCl 3 ) is a stable liquid at room temperature, which is often used as asolvent in chemical applications. This explains why most of the oldest investigations ofits vibrational spectrum were done in liquid phase.In the gas phase, the ground, v 2 =1, v 3 =1, and v 6 =1 vibrational states of the HC 35 Cl 3 andHC 37 Cl 3 symmetric species were investigated by rotational spectroscopy. 1 The groundvibrational state was also studied, using millimeter and submillimeter-wavespectroscopy, by Cazzoli et al. 2 , and also by Colmont et al. 3Rovibrational studies for all fundamental bands of HC 35 Cl 3 were performed. 4-8 , with theexception of the lowest fundamental band 6 , located near 260 cm -1 , for which only twolow-resolution studies exist 9,10 .The present analysis of the rovibrational spectrum of the 6 band of HC 35 Cl 3 was greatlyfacilitated by the very accurate rotational study of Margulès et al. 11 More than 4500transitions pertaining to the 6 band, with J=0-95 and -73KK89, have beenassigned. The newly assigned infrared data were combined with accurate submillimeterwavetransitions in the v 6 =1 state, measured previously 11 , in a simultaneous fit. Theexistence of resonant crossings, due to a (k=1, l=2) interaction in the v 6 =1 state,which generated perturbation-allowed rotational transitions, provided independentvalues of the C 6 and C 6 rotational constants. These perturbation-allowed rotationaltransitions, combined with the infrared 6 data, enabled us to obtain accurate values ofthe axial ground state constants C 0 =0.05715783(20) cm -1 , D =2.759(63)10 -8 cm -1 , and0HK=-8.27(75)10 -14 cm -1 .References[1] J. H. Carpenter, P. J. Seo, D. H. Whiffen, J. Mol. Spectrosc. 170, 215, 1995[2] G. Cazzoli, G. Cotti, L. Dore, Chem. Phys. Lett. 203, 227, 1993[3] J.-M. Colmont, D. Priem, P. Dréan, J. Demaison, J. E. Boggs, J. Mol. Spectrosc.191, 158, 1998[4] J. Pietilä, S. Alanko, V.-M. Horneman, R. Anttila, J. Mol. Spectrosc. 216, 271, 2002[5] R. Paso, V.-M. Horneman, J. Pietilä, R. Anttila, Chem. Phys. Lett. 247, 277, 1995[6] J. Pietilä, V.-M. Horneman, R. Anttila, Mol. Phys. 96, 1449, 1999[7] R. Anttila, S. Alanko, V.-M. Horneman, Mol. Phys. 102, 1537, 2004[8] J. Pietilä, V.-M. Horneman, R. Anttila, B. Lemoine, F. Reynaud, J.-M. Colmont,Mol. Phys. 98, 549, 2000[9] A. Ruoff, H. Bürger, Spectrochim. Acta 26A, 989, 1970[10] V. Haase, Y. Jiu, F. Merkt, J. Mol. Spectrosc. 262, 61, 2010[11] L. Margulès, J. Demaison, P. Pracna, J. Mol. Struct. 795, 157, 20060K

58 Poster session, D11Rotationally-resolved High-resolution Laser Spectroscopy of theS 1 ←S 0 Electronic Transition of Naphthalene and Cl-naphthaleneShunji Kasahara 1 , Kenichiro Kanzawa 2 , and Kohei Tada 21 Molecular Photoscience Research Center, Kobe Univ., Japan, kasha@kobe-u.ac.jp;2 Graduate School of Science, Kobe University, Japan, 101s219@stu.kobe-u.ac.jpKasahara S.Kanzawa K.Tada K.Rotationally-resolved high-resolution fluorescence excitation spectra of the 0-0 band 1and several vibronic bands 2 up to the excess energy of 3068 cm -1 for naphthaleneS 1 ←S 0 transition were measured by crossing a single-mode UV laser beamperpendicular to a collimated molecular beam. Several thousands rotational lines wereobserved and assigned for each band except 3068 cm -1 band, and these molecularconstants were determined in high accuracy. By comparing the observed and calculatedtransition energy from the determined molecular constants, the local energy shifts werefound and identified as originating from Coriolis interaction in the higher energy bands.Additionally, we have observed the change of the spectra with magnetic field. The magnitude ofthe observed Zeeman splitting is very small, and it was mainly observed for the levels oflow K a and its magnitude was increasing in proportion to J for given K a . It indicates themagnetic moment is along to c-axis (out of plane) and originates from an electronicangular momentum induced by J-L coupling between the S 1 and S 2 states. 3We have also observed the rotationally resolved high-resolution fluorescence excitationspectra and the Zeeman effect of the 0-0 band for 2-Cl naphthalene S 1 ←S 0 transition.More than 4500 lines were observed and assigned for 0-0 band without any energy shift,and the molecular constants were determined in high accuracy, which are goodagreement with the ones reported by Plusquellic et. al. 4 The magnitude and J, K-dependences of the observed Zeeman splittings are similar to the ones of naphthaleneS 1 ←S 0 transition. It suggests the main radiationless process is not intersystem crossingeven for the 2-Cl naphthalene. Recently, we also measured the high-resolutionfluorescence excitation spectra of 0-0 band for 1-Cl naphthalene S 1 ←S 0 transition. Therotational lines were not resolved because the fluorescence lifetime is shorter than theone of 2-Cl naphthalene.References[1] D. L. Joo, R. Takahashi, J. O’Reilly, H. Katô, and M. Baba, J. Mol. Spectrosc., 215,155 (2002).[2] K. Yoshida, Y. Semba, S. Kasahara, T. Yamanaka, and M. Baba, J. Chem. Phys.,130, 194304 (2009).[3] H. Katô, S. Kasahara, and M. Baba, Bul. Chem. Soc. Jpn., 80, 456 (2007).[4] D. F. Plusquellic, S. R. Davis, and F. Jahanmir, J. Chem. Phys., 115, 225 (2001).

Poster session, D12 59Rotational States of the Hydrogen Molecule in the Silicon CrystalVladlen V. Melnikov 1 , Sergey N. Yurchenko 21 Siberian Physical-Technical Institute, Tomsk State University, Russia,melnikov@phys.tsu.ru;2 Department of Physics & Astronomy, University College London, UK,s.yurchenko@ucl.ac.uk;Melnikov V.V.Yurchenko S.N.Silicon is the most widely used material in semiconductor devices. Interstitial hydrogenmolecule is a common impurity in crystalline silicon, important for its physical andchemical properties. Because the presence of H 2 is vital for many technologicalprocesses involving semiconductors it has been intensively studied during last 20 years(see for example works [1-4] and references therein). In the present work a theoreticalstudy of the atomic and electronic structure of H 2 in the silicon crystal is carried outusing the density functional theory in conjunction with the generalized gradientapproximation for the exchange-correlation functional. The phonon spectrum of thesystem and the density of states are computed and analysed. The potential energyhypersurface of the interstitial hydrogen molecule in the Silicon crystal at the tetrahedralposition is generated on an extended grid of geometries. This surface is then representedby a symmetrized analytical function and used to calculate the rotational energy levelsof the interstitial hydrogen. The corresponding wavefunctions are used to visualize thedistribution of the H 2 molecule inside the semiconductor crystal. We will discuss thestructural and electronic properties of the system, the isotopic substitution effect, thetranslation and vibration motion of interstitial H 2 , the hydrogen ortho-para conversionetc. Our results are found to be in a good agreement with the theoretical andexperimental data available in the literature.The computational resources for this research were provided by the InterregionalComputational Centre of Tomsk State University (SKIF-Cyberia).References[1] B. Hourahine, R. Jones. Phys. Rev. B. 57, R12, 1998[2] J.A. Zhou, M. Stavola. Phys. Rev. Lett. 83, 1351, 1999[3] M. Stavola, E.E. Chen, W.B. Fowler, G.A. Shi. Physica B. 340-342, 58-66, 2003[4] J. Weber, M. Hiller, E.V. Lavrov. Physica B. 401-402, 91-96, 2007

60 Poster session, D13Frequency analysis of the 10 and 3 μm regions of theethylene spectrum using the D 2h Top Data SystemMarie-Thérèse Bourgeois, 1 Maud Rotger, 1 Vincent Boudon, 2Jean Vander Auwera 31 Groupe de Spectrométrie Moléculaire et Atmosphérique, UMR CNRS 7331,Université de Reims, Moulin de la Housse, BP 1039, F-51687 Reims Cedex, France,maud.rotger@univ-reims.fr;2Laboratoire Interdisciplinaire Carnot de Bourgogne, CNRS UMR 6303, 9 avenue A.Savary, BP 47 870, F-21000 Dijon Cedex, France, vincent.boudon@u-bourgogne.fr;3Service de Chimie Quantique et Photophysique, C.P. 160/09, Université Libre deBruxelles, 50 avenue F.D. Roosevelt, B-1050 Brussels, Belgium, jauwera@ulb.ac.beBourgeois M.-T.Rotger M.Boudon V.Vander AuweraWe developed a tensorial formalism adapted to X 2 Y 4 planar asymmetric tops with D 2hsymmetry [1], and proposed a program suite called D 2h TDS [2] to calculate their highresolutionspectra. This approach has the advantages to allow a systematic developmentof rovibrational interactions and to make global, polyad-by-polyad analyses easier toperform. With such theoretical means, we aim to describe globally the first two lowenergy spectral regions of ethylene ( 12 C 2 H 4 ).Following our work devoted to the ν 12 band [3], we use D 2h TDS to perform a frequencyre-analysis of the ν 10 /ν 7 /ν 4 /ν 12 infrared tetrad in the 800 – 1500 cm –1 region (see [4] fora review of the extensive studies devoted to this region). We also apply D 2h TDS to theanalysis of the complex 3 μm region, corresponding to the excitation of the ν 9 (at 3106cm –1 ) and ν 11 (at 2989 cm –1 ) modes, the upper states of which being Coriolis-coupled tomany vibrational combination states [5]. These studies rely on high-resolution Fouriertransform spectra that we recorded in both spectral ranges. Results of this ongoing workwill be presented and discussed.References[1] W. Raballand, M. Rotger, V. Boudon, M. Loëte, J. Mol. Spectrosc. 217, 239, 2003.[2] C. Wenger, W. Raballand, M. Rotger, V. Boudon, J. Quant. Spectrosc. Radiat.Transfer 95, 521, 2005.[3] M. Rotger, V. Boudon, J. Vander Auwera, J. Quant. Spectrosc. Radiat. Transfer109, 952, 2008.[4] E. Rusinek, H. Fichoux, M. Khelkhal, F. Herlemont, J. Legrand, A. Fayt, J. Mol.Spectrosc. 189, 64, 1998.[5] B.G. Sartakov, J. Oomens, J. Reuss, A. Fayt, J. Mol. Spectrosc. 185, 31, 1997.AcknowledgmentsJVDA acknowledges financial support from the Fonds de la Recherche Scientifique (F.R.S.-FNRS, Belgium, contract FRFC), the Action de Recherches Concertées of the Communautéfrançaise de Belgique, and the Belgian Federal Science Policy Office (contract SD/CS/07A,Advanced Exploitation of Ground-Based Measurements for Atmospheric Chemistry andClimate applications – II).

Poster session, D14 61A new analysis of the ν 7 band of ethaneMarcela Tudorie, 1 Carlo di Lauro, 2 Franca Lattanzi, 2 Jean Vander Auwera 11 Service de Chimie Quantique et Photophysique, C.P. 160/09, Université Libre deBruxelles, 50 avenue F.D. Roosevelt, B-1050 Brussels, Belgium, jauwera@ulb.ac.be;2 Chimica Fisica, Università di Napoli Federico II, 49 via D. Montesano, I-80131 Napoli,Italy, car.dilauro@gmail.comTudorie M.Di Lauro C.Lattanzi F.Vander AuweraEthane is a prolate symmetric top involving two coaxial identical internal rotors. Its fiveinfrared active fundamental transitions define 3 main spectral regions, around 12, 6.2–7.5 and 3.3 µm, all of interest for remote sensing measurements. In this context, the CHstretching fundamental band ν 7 near 2985 cm –1 is particularly useful because it exhibitsa series of very strong Q-branches that can provide a sensitive detection of C 2H 6. 1,2Unfortunately, this spectral region is complex and difficult to model. 3,4The present work builds upon the recent contributions by Lattanzi et al 3 and Villanuevaet al. 4 We rely on high-resolution Fourier transform spectra recorded in our laboratoryand on previous assignments. 3,5,6 Because of the complexity of the energy levelsstructure at 3.3 µm, we treat each K sub-band separately, an approach similar toprevious work. 4-6 The description of perturbations given in Ref. 3 was found to beparticularly helpful to assign higher J and K lines. The latest results will be presented.References[1] A.S. Pine, C.P. Rinsland, J. Quant. Spectrosc. Radiat. Transfer 62, 445, 1999.[2] K. Magee-Sauer, M.J. Mumma, M.A. DiSanti, N. Dello Russo, E.L. Gibb, B.P.Boney, G.L. Villanueva, Icarus 194, 347, 2008.[3] F. Lattanzi, C. di Lauro, J. Vander Auwera, J. Mol. Spectrosc. 267, 71, 2011.[4] G. L. Villanueva, M. J. Mumma, K. Magee-Sauer, J. Geophys. Res. 116, E08012,2011.[5] A.S. Pine, W.J. Lafferty, J. Res. Natl. Bur. Stand. 87, 237, 1982.[6] A.S. Pine and S.C. Stone, J. Mol. Spectrosc. 175, 21, 1996.AcknowledgmentsThe authors thank M. Herman for making his jet-cooled spectra of ethane available.Financial support from the Fonds de la Recherche Scientifique (F.R.S.-FNRS, Belgium,contract FRFC), the Action de Recherches Concertées of the Communauté française deBelgique, and the Belgian Federal Science Policy Office (contract SD/CS/07A,Advanced Exploitation of Ground-Based Measurements for Atmospheric Chemistry andClimate applications – II) is gratefully acknowledged.

62 Poster session, D15High-L atomic Rydberg states of alkali metals studied by highresolution time-resolved Fourier-transform infrared spectroscopySvatopluk Civiš, Martin Ferus, Petr Kubelík, Vladislav E. Chernov,Ekaterina M. ZanozinaJ.Heyrovský Institute of Chemical Physic, Praha 8, Dolejškova 3, 18200,Czech Republic, zanozina@triniti.ruCivis S.Ferus M.Kubelik P.Chernov V.E.Zanozina E.M.Here is shortly reported a study focused on time-resolved spectra arising from 193 nmpulsed laser ablation of alkali metal and metal oxides targets in a 10 -3 Torr vacuum. Wereport IR spectra of several alkali metal atoms in the 800–8000 cm -1 region. For themeasurement of the time resolved Fourier-transform infrared spectroscopy (FTIR)spectra the synchronous continuous scanning method was used. After each ArF lasertrigger point several data points was sampled while the interferometer's mirror movedcontinuously. To couple this method with a laser ablation as a source of the registeredemission requires a special instrumental approach 1 .The infrared emission spectra of Na, K, Rb and Cs resulting from the laser ablation oftargets performed as alkali metal salts (NaI, NaBr, KCl, KBr, KF, KI, RbCl, CsCl andCsI) tablets in a vacuum was recorded using time-resolved Fourier-transformspectroscopy in the 800–1000, 1000–1200, 1200–1600, 1800–3600, 4100–5000 and5200–7500 cm -1 ranges with a resolution of 0.02 cm -1 . We report 17 lines of Na, 26 ofK, 24 of Rb and 21 of Cs. The measured Na and K lines are in agreement with the solarspectra recorded in Atmospheric Chemistry Experiment (ACE).The line classification is performed using relative line strengths expressed in terms oftransition dipole matrix elements calculated with the help of the single-channel quantumdefect theory (QDT) 2 . We show the results for the transition probabilities and oscillatorstrengths for transitions between the reported atomic metal states. For the classificationof the observed IR lines, an important role is played by the f-, g- and h-states includingthose discovered in the present measurements. For all the elements considered, the mostintensive emission line in the 800–1000 cm -1 and 1200–1600 cm -1 region correspond tothe 6g–7h and 5g–6h transitions respectively.From the lines observed we extract revised energy values for more than 150 energylevels (uncertainty 0.01–0.03 cm -1 ) of which 1 level of K, 3 of Na, 4 of Rb and 2 of Csare reported for the first time.References[1] S. Civiš, I. Matulková, J. Cihelka, P.Yu. Buslov and V.E. Chernov, Phys. Rev. A,81, 012510, 2010[2] V.E. Chernov, D.L. Dorofeev, I.Yu. Kretinin and B.A. Zon, Phys. Rev. A, 75,022505, 2005

Poster session, D16 63Microwave spectra of the linear carbon-chain alcohol HC 4 OHArisa Kunimatsu 1 , Saori Tanabe 1 , Satoshi Ogawa 1 , Nobuhiko Kuze 1 , Aya Nakane 2 ,Toshiaki Okabayashi 2 , Mitsunori Araki 31 Department of Materials and Life Sciences, Faculty of Science and Technology,Sophia University, 7-1, Kioi-cho, Chiyoda-ku, Tokyo, 102-8554, Japan; 2 Department ofChemistry, Faculty of Science, Shizuoka University, 836 Oya, Suruga-ku, Shizuoka,422-8529, Japan; 3 Department of Chemistry, Faculty of Science Division I, TokyoUniversity of Science, 1-3 Kagurazaka, Shinjuku-ku, Tokyo, 162-8601, JapanKunimatsu A.Tanabe S.Ogawa S.Kuze N.Nakane A.Okabayashi T.Araki M.We have observed the microwave spectra of the linear carbon-chain alcohol, 1,3-butadiyn-1-ol (HC 4 OH). 1-3 HC 4 OH was first investigated using a Stark-modulatedmicrowave spectrometer and subsequently using a Fourier-transform microwavespectrometer (FTMW) to obtain the precise frequencies for the astronomical detection.On the basis of the FTMW result, Radio-astronomical search for HC 4 OH was carriedout in the star forming region L1527 in Taurus. 4For the FTMW observation, we employed a spectroscopic apparatus with Fabry-Perotcavity at Shizuoka University and confirmed the spectral lines which were formerlyobserved by a Stark-modulated microwave spectrometer. In addition, more intense lineswere found in all J-regions and assigned to previously-missing K a =0 transitions. Finallywe assigned 50 and 17 lines in Stark-modulated- and FT-microwave spectra,respectively. Rotational constants of HC 4 OH in the ground and several excitedvibrational states were determined by the least-squares fitting with a Watson’s A-reduced Hamiltonian to their transition frequencies.References[1] M.Araki, N.Kuze, ApJ, 680, L93, 2008[2] M.Araki, N.Kuze, The 20 th International conference on High Resolution MolecularSpectroscopy, Praha, 2008[3] A.Kunimatsu, S.Tanabe, S.Ogawa, N.Kuze, A.Nakane, T.Okabayashi, M.Araki, The11 th Symposium on Molecular Spectroscopy, Hiroshima, 2011[4] M.Araki et al., ApJ, 744, 163, 2012

64 Poster session, D17High-Resolution Stimulated Raman Spectroscopy and Analysis of theν 1 and ν 5 Bands of C 2 H 4Hamza Aouididi 1 , Maud Rotger 1 , Dionisio Bermejo 2 , Raúl Z. Martínez 2 , VincentBoudon 31 Groupe de Spectrométrie Moléculaire et Atmosphérique, UMR CNRS 7331,Université de Reims, Moulin de la Housse, BP 1039, F-51687 Reims Cedex, France,maud.rotger@univ-reims.fr; 2 Instituto de Estructura de la Materia, CSIC, Serrano 12328006 Madrid, Spain; 3 Laboratoire Interdisciplinaire Carnot de Bourgogne, CNRSUMR 6303, 9 avenue A. Savary, BP 47 870, F-21078 Dijon Cedex, France,vincent.boudon@u-bourgogne.Aouididi H.Rotger M.Bermejo D.Martinez R.Z.Boudon V.We developed a tensorial formalism adapted to X 2 Y 4 asymmetric tops with D 2hsymmetry [1], and built the D 2h TDS [2] a program suite to calculate their spectra. Thisapproach allows a systematic development of rovibrational interactions and makesglobal, polyad-by-polyad analyses easier to perform. With such theoretical means, weaim to globally describe the ν 1 and ν 5 Raman bands of ethylene ( 12 C 2 H 4 ).The high-resolution stimulated Raman spectra of the ν 1 [3] and ν 5 bands have beenrecorded in Madrid. These spectra have been analysed thanks to the tensorial formalismdescribed above. A total of 689 lines (428 for ν 5 and 261 for ν 1 ) were assigned and thetwo bands were fitted as a dyad including Coriolis coupling constants. We obtained aglobal root mean square deviation of 17.4 x 10 -3 cm -1 . The nearby 2ν 2 band was alsoextrapolated from ν 2 , but no interaction parameter with it could be fitted. The analysis isquite satisfying, although some parts of ν 5 are not well reproduced. This region is quitedense, with many interacting dark states that cannot be included at present. The mediumresolution spectrum of Forster et al. [4] (the only previous ν 5 Raman study) is very wellreproduced by our simulation (see Figure I).Figure 1 : Synthetic spectrum of the ν 5 region, compared to the spectrum of Ref. [4].References[1] W. Raballand, M. Rotger, V. Boudon, M. Loëte, J. Mol. Spectrosc. 217, 239, 2003.[2] C. Wenger, W. Raballand, M. Rotger, V. Boudon, J. Quant. Spectrosc. Radiat.Transfer 95, 521, 2005.[3] L. Abad, D. Bermejo, R. Escribano, V. J. Herrero, J. Santos, I. Tannaro, G. D.Nivellini, L. Ramonat, Chem. Phys. Lett. 227, 248–254 (1994).[4] R. B. Foster, G. W. Hills, W. J. Jones, Mol. Phys. 33, 1589–1610 (1977).

Poster session, D18 65A New Study of 2 4 band of PF 3 moleculeby High Resolution Infrared SpectroscopyT. Sahdane 1 , M. Badaoui 1, 2 and M. Rotger 31Département de Physique. Laboratoire SMOIL, Faculté des Sciences, UniversitéMohammed V- Agdal, Rabat, Morocco, sahdane.taoufik@gmail.com; 2 DépartementDSFA, Unité de physique, Institut Agronomique et Vétérinaire Hassan II, B.P. 6240,10101 Madinat Al Irfane, RABAT, Morocco, mohamed.badaoui@gmail.com; 3 Groupede Spectrométrie Moléculaire et Atmosphérique, UMR CNRS 7331, Université deReims, Moulin de la Housse, BP 1039, F-51687 Reims Cedex, France,maud.rotger@univ-reims.frSahdane T.Badaoui M.Rotger M.In previous work [1], the v 4 =2 state of PF 3 molecule was studied using two highresolution ( 310 -3 cm -1 ) infrared spectra. In the 14 m region, 1166 lines of the2parallel component 2 were assigned but the perpendicular component 2 was not042observed. By deducing 198 energy levels of 2 2 14from the hot band 2 4 4,identified among hot bands of 4 around 28 m, it was possible to determine theparameters of v 4 =2 state with a good standard deviation of 0.2413 10 -3 cm -1 .Considering microwave, millimetre and radiofrequency data within the v 4 = 1 excitedlevel [2], new analyse of 4 allowed to assign 595 new infrared transitions extending therotational quantum numbers up to k max = 66 and J max = 67 [3]. This study has yieldedmore precise rotational ground state C 0 , significantly improved old parameters of 4 [4]and determined new ones.2As mentioned before, 2 perpendicular component of 2 4 overtone is derived fromthe hot band 2 24 414, hence the opportunity is offered to us to improve theparameters of v 4 =2 state. Reinvestigation of the corresponding two spectra,and 2 24 14(28 m), and computing are under process.4024(14 m)References[1] M. Badaoui, N Ben Sari-Zizi, H. Najib and G. Graner, J. Mol. Spectrosc. 184 (1997)318-329[2] E. Thiesen, J. Cosléou, P. Dréan, H. Harder, H. Mäder, L. Margulès, K. Sarka, U.Wötzel, J. Mol. Struct. 517-518 (2000) 91-103.[3] Hisham Msahal, Hamid Najib, Siham Hmimou, J. Mol. Spectrosc. 264 (2010) 37-42[4] H. Najib and N. Ben Sari-Zizi, H. Bürger and A. Rahner, and L. Halonen, J. Mol.Spectrosc. 159 (1993) 249-258

66 Poster session, D19Frequency-comb assisted cavity ring-down measurements of theoxygen B-band transition frequencies and pressure shiftsJ. Domysławska 1 , S. Wójtewicz 1 , D. Lisak 1 , A. Cygan 1 , F. Ozimek 2 , K. Stec 1 , K.Bielska 1 , P. Masłowski 1 , Cz. Radzewicz 2 , R. S. Trawiński 1 and R. Ciuryło 11 Instytut Fizyki, Uniwersytet Mikołaja Kopernika, ul. Grudziądzka 5/7, 87-100 Toruń,Poland; jolka@fizyka.umk.pl; 2 Wydział Fizyki, Uniwersytet Warszawski, ul. Hoża 69,00-681 Warszawa, PolandWe present the transition frequencies and pressure shifting of the weak B-band, R-branch lines of oxygen, measured with high resolution and accuracy. Our investigationswere performed using a Pound-Drever-Hall locked frequency-stabilized cavity ringdownspectrometer (PDH-locked FS-CRDS) described in papers 1-3 . This experimentalsetup provides high-resolution and a very high signal-to-noise ratio in the measuredspectra 4 . The CDR spectrometer was recently linked to an optical frequency comb(OFC) similarly as in 5-7 working in the visible region of spectrum. This upgrade allowsfor accurate determination of the absolute frequency of the CRD probe laser at eachpoint of the measured spectrum 8 .Our results were compared to data available in the literature. In order to achieve theaccuracy we report in the transition frequencies and collisional shifting coefficients, itwas necessary to take into account several subtle line-shape effects, such as speeddependenceof collisional broadening and shifting and Dicke narrowing.Domyslawska J.Wojtewicz S.Lisak D.Cygan A.Ozimek F.Stec K.Bielska K.Maslowski P.Radzewicz Cz.Trawinski R.S.Ciurylo R.The research is part of the program of the National Laboratory FAMO in Toruń, Polandand is supported by the Polish National Science Centre, Project No. DEC-2011/01/B/ST2/00491. The research was also supported by the Foundation for PolishScience TEAM Project co-financed by the EU European Regional Development Fund.References[1] A. Cygan, D. Lisak, P. Masłowski, K. Bielska, S. Wójtewicz, J. Domysławska, R.S. Trawiński, R. Ciuryło, H. Abe, J. T. Hodges, Rev. Sci. Instrum. 82, 063107 (2011)[2] A. Cygan, D. Lisak, S. Wójtewicz, J. Domysławska, R. S. Trawiński, R. Ciuryło,Meas. Sci. Technol. 22, 115303 (2011)[3] S. Wójtewicz, D. Lisak, A. Cygan, J. Domysławska, R. S. Trawiński, R. Ciuryło,Phys. Rev. A. 84, 032511 (2011)[4] A. Cygan, D. Lisak, S. Wójtewicz, J. Domysławska, J. T. Hodges, R. S. Trawiński,R. Ciuryło, Phys. Rev. A 85, 022508 (2012)[5] T. Udem, J. Reichert, R. Holzwarth, T. W. Hansch, Phys. Rev. Lett. 82, 3568 (1999)[6] D. Gatti, A. Gambetta, A. Castrillo, G. Galzerano, P. Laporta, L. Gianfrani, M.Marangoni, Opt. Express 19, 17520 (2011)[7] D. Mazzotti, P. Cancio, A. Castrillo, I. Galli, G. Giusfredi, P. De Natale, J. Opt. A:Pure Appl. Opt. 8, S490 (2006)[8] J. Domysławska, S. Wójtewicz, D. Lisak, A. Cygan, F. Ozimek, K. Stec, Cz.Radzewicz, R. S. Trawiński, R. Ciuryło, J. Chem. Phys. 136, 024201 (2012)

Poster session, D20 67Diode laser absorption spectrum of cold bands of NH 3 near 6500 cm -1Gii G. Brougher 1 , Mingjie Chen 1 , Thomas P. Dannenhoffer 1 , Ryan M. Everett 1 ,Jessica A. Foelker 1 , John L. Hardwick 2 , Jesse Huang 1 , Zhongjie Huang 1 , LoganG. Kostur 1 , Philip A. Kovac 1 , Graham S. O'Brien Johnson 1 , Sae Hyoung Oh 1 ,Spencer J. Robertson 1 , Luke W. Sitts 1 , Sara R. Tepfer 1 , Lucas T. Thompson 1 ,Kelsey A. Wahl 1 , Clarissa A. Warrick 1 , Nicholas C. Weldon 1 , and Richard D.Westover 11 Department of Chemistry, University of Oregon, Eugene, OR USA; 2 Department ofChemistry, University of Oregon, Eugene, OR USA, hardwick@uoregon.eduThe near infrared spectrum of ammonia has been recorded at 195, 295, and 373 K in thewavenumber range from 6175 to 6800 cm -1 using external cavity tunable diode laserspectrometers. Extracting lower state term values based on the temperature dependenceof the spectra is in good agreement with published data 1 for strong lines, but thecomparison is poorer for weaker features. In the region between 6175 and 6360 cm -1the spectra have been recorded using a Herriott cell with a 50 meter path length in orderto improve the signal/noise ratio while avoiding pressure broadening. Several newrotational assignments have been established based on the temperature dependence ofintensity and ground state combination differences, including some in the weak regionof the spectrum between 6175 and 6370 cm -1 .AcknowledgementThis work was a class project of the Physical Chemistry Laboratory at the University ofOregon. The authors are grateful to the University of Oregon and the Department ofChemistry Instructional Laboratories for their support.Brougher G.G.Chen M.Dannenhoffer T.P.Everett R.M.Foelker J.A.Hardwick J.L.Huang J.Huang Z.Kostur L.G.Kovac P.A.O’Brien JohnsonOh S.H.Robertson S.J.Sitts L.W.Tepfer S.R.Thompson L.T.Wahl K.A.Warrick C.A.Weldon N.C.Westover R.D.References[1] K. Sung, L. R.Brown, , X. Huang, D. W. Schwenke, T. J. Lee, S. L. Coy, K. K.Lehmann, J. Quant. Spectrosc. Radiat. Transfer, 113(11), 1066–1083, 2012.doi:10.1016/j.jqsrt.2012.02.

68 Poster session, D21Variational calculations and symmetry-adapted normal mode models :application to species of atmospheric interestThibault Delahaye 1 , Michael Rey 1 , Vladimir Tyuterev 1 ,Andrei Nikitin 2,11 GSMA, Université de Reims, France, thibault.delahaye@etudiant.univ-reims.fr,michael.rey@univ-reims.fr, vladimir.tyuterev@univ-reims.fr ; 2 LTS, Zuev Institute ofAtmospheric Optics, Tomsk, Russia avn@lts.iao.ruDelahaye T.Rey M.Tyuterev V.Nikitin A.A variational approach for the calculation of ro-vibrational spectra of polyatomicmolecules using normal mode basis sets and a full account of symmetry properties willbe presented. This uses a two-step approach allowing an optimization of the vibrationbasis set for a compact representation of the ro-vibrational states. New reductiontruncationtechniques procedure will be discussed that aim at minimizing the cost of thecalculations and significantly reducing the size of the matrices to diagonalize. Besidesthe standard harmonic normal mode basis (associated with the harmonic oscillator), wehave implemented the possibility to include anharmonic basis functions (Morse,Kratzer, Pöschl-Teller...). The variational procedure is implemented in our in-houseNMSym (Normal Mode Symmetry) Fortran program package, operating with automaticexpansion of the potential energy surface and of the complete nuclear Hamiltonian innormal coordinates at an arbitrary order. One of the original features of our program isthe capability of converting this complete nuclear Hamiltonian to irreducible tensoroperator representation for symmetric and spherical top molecules to keep fulladvantage of the symmetry properties. A multi-platform graphical interface was alsodeveloped to control this computer code package and to make it user-friendly. Forillustration we give here some results of variational calculations for methane. Theseresults will serve as a validation step for further extension to larger J values usingMOL_CT program suite based on high-order Contact Transformations.

Poster session, D22 69Can Anyone Detect Phosphine's Splitting?Clara Sousa-Silva *,1 , Oleg Polyansky 1 , Sergei N. Yurchenko 1 , Jonathan Tennyson 1* clara.silva.10@ucl.ac.ukSousa-Silva C.Polyansky O.Yurchenko S.N.Tennyson J.1UCL, Department of Physics & Astronomy, Gower St, London WC1E 6BT, UKSplitting due to tunnelling via the potential energy barrier has played a significant role in thestudy of molecular spectra since the early days of spectroscopy. The observation of theammonia doublet led to attempts to find a phosphine analogous, but these have so far failed 1due to its considerably higher barrier (12300 cm -1 ) 2 . As part of the ExoMol 3 project anaccurate and comprehensive spectrum of phosphine has been simulated, for the first timedealing with levels in the range of the barrier height. The computational approach TROVE 4responsible for the creation of the spectrum has allowed an analysis of the tunnellingcharacteristics of phosphine, the results of which will be presented at the conference. Theseinclude the value of splitting in various vibrational states, the intensity of the inversionrotation,inversion-rovibrational lines and an assessment of the potential for observing thedoublets.The final room temperature line list of phosphine consists of approximately 137 million lines,and it will form a basis for a high temperature equivalent in the near future. Phosphine's rovibrationalenergies were computed using a new ‘spectroscopic' potential energy surface. Thiswas generated through a refinement of the ab initio [CCSD(T)/aug-cc-pV(Q+d)Z] 5 potentialenergy surface by fitting to the experimental ro-vibrational energies available in the literaturewith J = 0, 1, 2, 4, 10. An ab initio electric dipole moment [CCSD(T)/aug-cc-pVTZ] 6 wasused to obtain the Einstein coefficients. The results of this simulation are compared to theHITRAN 08 7 database and further literature.References[1] S. Belov, A. Burenin and O. Polyansky – J. M. Spectrosc., 90, 579 (1981).[2] P. Schwerdtfeger, L. J. Laakkonen and P. Pyykko – J. Chem. Phys, 96, 9 (1992).[3] J. Tennyson and S. N. Yurchenko – MNRAS, in press, arXiv:1204.0124 (2012).[4] S. N. Yurchenko, W. Thiel, and P .Jensen - J. Mol. Spectrosc., 245, 126 (2007).[5] R. I. Ovsyannikov, W. Thiel, S. N. Yurchenko, M. Carvajal, and P.Jensen - J. Chem.Physics., 129, 044309(2008).[6] S. N. Yurchenko, M. Carvajal, W. Thiel, and P. Jensen – J. Mol. Spectrosc., 239, 71(2006).[7] L. S. Rothman, I. E. Gordon, A. Barbe et al. - J. Quan. Spectrosc. & Rad. Transfer, 110,533-572 (2009).

70 Poster session, D23Variationally Computed Ro-Vibrational Energies (up to J=100) ofSulphur TrioxideDaniel Underwood 1 , Sergei N. Yurchenko 1 , Jonathan Tennyson 1 , Alexander Fateev 21 Department of Physics and Astronomy, University College London, London, WC1E6BT, UK2 Department of Chemical and Biochemical Engineering, Technical University ofDenmark, 2800 Kgs. Lyngby, DenmarkUnderwood D.Yurchenko S.N.Tennyson J.Fateev A.Sulphur Trioxide plays an important role in both industrial processes and environmentalchemistry. We are aiming to produce a line list for SO 3 from 22C and up to 500C.Sulphur trioxide has a small rotational constant and therefore rotational states with veryhigh rotational numbers (up to J=70) are easily excited even at room temperature. Thisbrings about a significant computational difficulty for accurate ro-vibrationalcalculations that has not previously been attempted. In this contribution we will presentpreliminary variational calculations of ro-vibrational energy levels of SO 3 at highrotational numbers (up to J=100). Our results are based on the ab initio potential energysurface 1 refined by fitting to the experiment energies available in the literature. Allcalculations are performed with use of the TROVE 2 program.This study is combined effort of two projects, ExoMol (www.exomol.com) and SulfurTrioxide Measurement Technique for Energy Systems (Energinet.dk). The projects aresupported by the ERC grant (Advanced Investigator Project 267219) and by Energinet.dk(Denmark, Project 10442), respectively.References[1] J. M. L. Martin, Spectrochimica Acta Part A 55, 709-718, 1999[2] S. N. Yurchenko, W. Thiel, P. Jensen, J. Mol. Spectrosc. 245, 126, 2007

Poster session, D24 71Self-broadening coefficients of CH 3 Cl linesCédric Bray 1 , David Jacquemart 1 , Nelly Lacome 1 , Arnaud Cuisset 2 , MickaelGuinet 2 , Sophie Eliet 2 , Gaël Mouret 2 , François Rohart 3 , Jeanna Buldyreva 41 Laboratoire de Dynamique, Interactions et Réactivité, Paris, France,bray.cedric@yahoo.fr, david.jacquemart@upmc.fr, nelly.lacome@upmc.fr;2 Laboratoire de Physico-Chimie de l’Atmosphère, Dunkerque, Francearnaud.cuisset@univ-littoral.fr, mickael.guinet@gmail.com;3 Laboratoire Physique des Lasers Atomes et Molécules, Lille, France,francois.rohart@univ-lille1.fr;4 Institut UTINAM, Besançon, France, jeanna.buldyreva@univ-fcomte.frBray C.Jacquemart D.Lacome N.Cuisset A.Guinet M.Eliet S.Mouret G.Rohart F.Buldyreva J.Rotational dependences of room-temperature methyl chloride self-broadeningcoefficients have been studied from ν 1 rovibrational transitions in the 3.4 µm nearinfrared region and from pure rotational transitions in the submillimeter/THz domain.High-resolution Fourier transform spectra have been recorded between 2800 and 3200cm -1 . Two complementary electronic and optoelectronic techniques of frequencymultiplicationand continuous-wave THz photomixing have been used allowing purerotational transitions involving large range of rotational quantum numbers (6 ≤ J ≤ 50, 0≤ K ≤12) to be probed. 1 A multi-spectrum fitting procedure has been used to retrieve theself-broadening coefficients from several experimental spectra recorded at differentpressures of CH 3 Cl. Average absolute accuracies on the measurements have beenestimated to be better than 10%.To model the K-dependences of self-broadening coefficients for fixed J values anempirical second-order polynomial model has been proposed. In addition, theexperimental studies have been supported by semi-classical calculations based on thereal symmetric-top geometry of the active molecule, an intermolecular potential modelincluding not only the dominant electrostatic but also the non-negligible short-rangeforces as well as on an exact classical treatment of the relative translational motion ofthe colliding partners 2 .Comparison of all experimental and theoretical results shows similar rotationaldependences and no significant vibrational dependence, so that extrapolations to otherspectral regions are straightforward. Being combined with previous works devoted todetermination of CH 3 Cl line positions/intensities, 3 N 2 -broadening, 1,4 and O 2 -broadeningcoefficients 5 the present study allows generating complete line lists for spectroscopicdatabases.References[1]. M. Guinet, F. Rohart, J. Buldyreva, V. Gupta, S. Eliet, R.A. Motienko, L. Margules,A. Cuisset, F. Hindle, G. Mouret, JQSRT 113, 1113 (2012).[2]. J. Buldyreva, L. Nguyen, Phys. Rev. A 77, 042720 (2008).[3]. C. Bray, A. Perrin, D. Jacquemart, N. Lacome, JQSRT 112, 2446 (2011).[4]. C. Bray, D. Jacquemart, J. Buldyreva, N. Lacome, A. Perrin, JQSRT 113, 1102(2012).[5]. J. Buldyreva, M. Guinet, S. Eliet, F. Hindle, G. Mouret, R. Bocquet, A. Cuisset,PCCP 13, 20326 (2011)

72 Poster session, D25MOGADOC - A Database with Experimental Structure Informationon Small MoleculesJürgen Vogt, Natalja Vogt, and Rainer RudertChemical Information Systems, University of Ulm, 89069 Ulm, Germany,juergen.vogt@uni-ulm.deVogt J.Vogt N.Rudert R.In order to facilitate the access to structural and structure-related properties of freemolecules the group Chemical Information Systems (formerly Section for Spectra andStructure Documentation) at the University of Ulm has compiled and criticallyevaluated for almost four decades the literature in the field of gas-phase electrondiffraction, microwave spectroscopy and molecular radio astronomy. On this basis theMOGADOC database (the acronym stands for Molecular Gas-phase Documentation)has been established. MOGADOC enables the user to trace literature• for gasphase electron diffraction back to 1930• for microwave spectroscopy back to 1945• and for molecular radio astronomy back to 1965.The hierarchically constructed database contains now over 36,500 bibliographicreferences for about 10,000 inorganic, organic and organometallic compounds including8,500 numerical datasets with bond lengths and angles. Among the compounds there isa series of simple biomolecules such as aminoacids (glycine, alanine, proline, etc.),nucleobases (uracil, thymine, adenine, etc.), carbohydrates (glyceraldehyde, dihydroxypropanone,etc.), alkaloids (caffeine, nicotine, etc.) etc..The retrieval features of the HTML-based database, which runs by means of standardWWW browsers, have been described elsewhere in detail [1]. An implemented Javabasedstructure editor enables the user to retrieve structural formulas and their fragments[2-3]. Moreover, a Java-based applet has been developed, which enables the user tovisualize interactively the molecular structures three-dimensionally [4].The project has been supported by the Dr. Barbara Mez-Starck Foundation.References:[1] J. Vogt and N. Vogt, Struct. Chem. 14 (2003) 137.[2] J. Vogt, N. Vogt, and R. Kramer, J. Chem. Inform. Comput. Sci. 43 (2003) 357.[3] J. Vogt and N. Vogt, J. Mol. Struct. 695 (2004) 237.[4] N. Vogt, E. Popov, R. Rudert, R. Kramer, and J. Vogt, J. Mol. Struct. 978 (2010)201.

Poster session, D26 73Accurate Analytical Internuclear Potential for the Ground ElectronicState of the Oxygen MoleculePhotos G. HajigeorgiouHajigeorgiou P.G.University of Nicosia, Cyprus, Hajigeorgiou.p@unic.ac.cyA highly accurate potential energy function in full analytical form has been obtained forthe ground electronic state of the oxygen molecule. Two distinct methods wereemployed to determine the potential function: (a) a higher-order WKB direct potentialfitting method employing vibrational term values, G υ, and rotational constants, B υ, and(b) a fully quantum-mechanical iterative method incorporating the numerical solution ofthe radial Schrödinger equation. The extended Lennard-Jones potential energy functionobtained is fully consistent with the data employed in its determination, including adispersion energy coefficient in the long-range region.

74 Poster session, D27Theoretical Investigation of the HOCO radical in the GroundElectronic StateMirjana MladenovićMladenovic M.Universite Paris Est, Laboratoire MSME, UMR8208 CNRS, France,Mirjana.Mladenovic@univ-paris-est.frHydrocarboxyl radical, HOCO, plays an important role in the reaction betweenhydroxyl radical and carbon monoxid, HO+CO→H+CO 2 , which provides the mostcommon pathway for atmospheric depletion of both OH and CO and is the principlesource of heat in hydrocarbon flames. Our primary interest in HOCO arises from thenew spectroscopic information 1 , providing gas phase spectra of the cis-conformer forthe first time. In the present work, the potential energy surface (PES) for HOCO for theground electronic state (X 2 A’) was explored by means of the partially spin adaptedcoupled cluster RCCSD(T) method using the cc-pVQZ basis set. Ab initio calculationswere designed such to cover the range of spectroscopic interest.Vibrational and rovibrational (J=0-4) energy levels are obtained by means ofcomputational strategies based on the discrete variable representation [DVR6] and the(functional+pointwise) coordinate representations [DVR(+R)+FBR] together withcontraction schemes resulting from several diagonalization/truncation steps. 2,3Rotational constants computed for the ground vibrational state of trans-HOCO and cis-HOCO are in good agreement with the experimental values. Several adiabatic projectionschemes have been employed to characterize the vibrational levels and to study therelevance of the intermode coupling (vibrational mixing).Numerically exact vibrational transitions are also presented for the quartic force fieldsdeveloped recently for trans-HOCO, cis-HOCO, and the cis-HOCO anion 4,5 . Our resultshelp to clear up a large discrepancy between previously reported vibrationalperturbation theory (VPT) and vibrational configuration interaction (VCI) predictionsfor the torsional frequency.References[1] T. Oyama, W. Funato, Y. Sumiyoshi, Y. Endo, J. Chem. Phys. 134, 174303, 2011[2] M. Mladenović, J. Chem. Phys. 112, 1070, 2000[3] M. Mladenović, Spectrochim. Acta, Part A, 58, 809, 2002[4] R. C. Fortenberry, X. Huang, J. S. Francisco, T. D. Crawford, T. J. Lee, J. Chem.Phys. 135, 134301, 2011[5] R. C. Fortenberry, X. Huang, J. S. Francisco, T. D. Crawford, T. J. Lee, J. Chem.Phys. 135, 214303, 2011

Poster session, D28 75Preliminary modeling of CH 3 D from 4000 to 4550 cm -1Andrei V. Nikitin 1 , Linda R. Brown 2 , Michael Rey 3 , Vladimir G. Tyuterev 3 ,Keeyoon Sung 2 , Mary Ann H. Smith 4 and Arlan W. Mantz 51 Laboratory of Theoretical Spectroscopy, V.E. Zuev Institute of Atmospheric Optics, Tomsk,Russia, avn@iao.ru; 2 Jet Propulsion Laboratory, California Institute of Technology,Pasadena, CA U.S.A.; 3 Groupe de Spectrométrie Moléculaire et Atmosphérique, Universitéde Reims, Reims, France; 4 NASA Langley Research Center, Hampton, VA U.S.A.;5 Connecticut College, New London, CT 06320, U.S.A.Nikitin A.V.Brown L.R.Rey M.Tyuterev V.G.Sung K.Smith M.A.H.Mantz A.W.A new study of 12 CH 3 D line positions and intensities was performed for the upper portion ofthe Enneadecad polyad between 4000 and 4550 cm -1 . For this, FTIR spectra were recordedwith D-enriched methane samples (at 80 K with a Bruker 125 IFS at 0.005 cm -1 resolution andat 291 K with the McMath-Pierce FTS at 0.011 cm -1 resolution, respectively). Line positionsand intensities were retrieved by least square curve-fitting procedures and analyzed using theeffective Hamiltonian and the effective Dipole moment expressed in terms of irreducibletensors operators adapted to symmetric top molecules. Initially, only the cold spectrum wasused to identify quantum assignments and predict 12 CH 3 D relative intensities in this region.To assign higher quanta up to J equal 14, additional line positions and intensities wereobtained from two room temperature spectra. In the final stage, measured intensities fromboth the cold and room temperature data were normalized to corresponding values at 296 Kand averaged. Combining the two temperature datasets confirmed the assumed quantumassignments and also demonstrated the relative accuracies to be better than ±0.0002 cm -1 forline positions and at least ±6% for ~1160 selected features. Including additional assignmentsfrom the room temperature spectra alone permitted 1362 line intensities of 12 bands(involving 23 vibrational symmetry components) to be reproduced with an RMS of 9%. Over4085 selected positions for 12 bands were modeled to 0.008 cm -1 . Nevertheless a number ofknown assignments could not be modeled to within our experimental precisions. More workis needed to obtain a complete characterization of this complex polyad.This work is part of the ANR project “CH4@Titan” (ref: BLAN08-2_321467). Weacknowledge several sources of financial support: the LEFE-CHAT INSU project APOA1(CNRS, France); the Groupement de Recherche International SAMIA between CNRS(France), RFBR (Russia) and CAS (China); Program Number 22 The fundamental problemsof investigation and exploration of the Solar System of Russian academia of science. Part ofthe research described in this paper was performed at the Jet Propulsion Laboratory,California Institute of Technology, the NASA Langley Research Center and ConnecticutCollege under contracts and grants with the National Aeronautics and Space Administration.We thank the IDRIS computer centre of CNRS France and the computer centre Reims-Champagne-Ardenne and the computer centres of ICM@MG SB RAS (Novosibirsk) andSKIF Siberia (Tomsk).

76 Poster session, D29Spectroscopy of ammonia 14 NH3 and 15 NH3with VECSEL laser source in the infrared 2.3 mm range.Patrice Cacciani 1 , Peter Cermak 1, 2 , Jean Cosléou 1 , Mohamed Khelkhal 1 , JamilaEl Romh 11PhLAM, UMR CNRS 8523, France, Patrice.Cacciani@univ-lille1.fr;Cacciani P.Cermak P.Cosleau J.Khelkhal M.El Romh J.2DEP, Comenius University Bratislava, Slovakia, cermak@fmph.uniba.sk;A VECSEL laser source allows to perform spectroscopy of two isotopomers ofammonia 14 NH 3 and 15 NH 3 in the range 4275-4340 cm -1 . This corresponds to thelocation of combination bands n 1+n 2(-), n 1+n 2(+)and n 2+n 3 involving inversion bendingcoordinate.For 14 NH 3 the observed transitions can be compared with the HITRAN data base.Twice more lines have been measured with high resolution and the analysis of thetemperature dependence of the spectra allows to confirm or infirm the assignments.Through this method some new assignments are possible by the knowledge on thelower level of transitions.For 15 NH 3 this energy range is not present in HITRAN. We first propose a line list atroom temperature. The spectra will tentatively be analysed with the help of differenttechniques: isotopic shift (VISTA) 1 , Ground state combination difference (GSCD),evolution with temperature (information on lower state of transitions) 2 and comparisonwith calculated line list (EXOMOL program) 3 .XY Graph Process UP1.306451.210.80.60.40.20-0.2741944327.97 4328.2 4328.4 4328.6 4328.8 4329 4329.2 4329.4 4329.6 4329.8 4330XFigure 1: An example of NH3 spectrum at 160K4330.24References[1] Lees R., Li L., Xu L.H. New vista on ammonia in the 1.5mm region: Assignmentsfor the n 3+2n 4 bands of 14 NH 3 and 15 NH 3 by isotopic shift labeling.J. Mol. Spectr. 251, 241, 2008[2] Cacciani P. , Cermak P., Cosléou J., Khelkhal M., Jeseck P., Michaut X.New progress in spectroscopy of ammonia in the infrared 1.5 mm range usingevolution of spectra from 300 K down to 122 K. J. Quant. Spectrosc. Radiat. Transfer ,doi:10.1016/ j.jqsrt.2012.02.026., 2012[3] Yurchenko S.N., Barber R.J., Yachmenev A., Thiel W., Jensen P., Tennyson J.A Variationally Computed T=300 K Line List for NH 3. J Phys Chem A 113, 11845,2009

Poster session, D30 77Effect of fluorine atom substitutions in benzyl alcohol derivatesLuca Evangelisti 1 , Gang Feng 1 , Qian Gou 1 , Walther Caminati 11 Dipartimento di Chimica “G. Ciamician”, Università di Bologna, Italy,luca.evangelisti6@unibo.itIn recent years, there has been increasing interest in exploiting the unusual properties offluorocarbons to modulate physicochemical properties of molecules. Fluorine atoms areoften introduced in a drug skeleton to modify pharmacokinetics properties.For example, Benzyl alcohol (BA) displays only a skew configuration but its rotationalspectrum resisted for a long time to the assignment because of severe Coriolisinteractions between the four equivalent tunnelling states originated by the equivalent”gauche” conformations. 1 The substitution of the ring hydrogen with fluorine atomsrevealed some interesting effects: (i) the replacement of the ring hydrogens with Fatoms makes different minima not longer equivalent, and a conformational equilibriumis generated. (ii) The potential energy surface is considerable modified, with respect tobenzyl alcohol, depending on the ortho/para or meta fluorine atom substituents. So wedecided to investigate some di-flurinated substitutions molecules (see Figure 1) bymicrowave spectroscopy. 2,3Evangelisti L.Feng G.Gou Q.Caminati W.Fig. 1: Different Fluorinated-benzyl alcohol.References[1] K.A. Utzat, R.K. Bohn, J.A. Montgomery Jr, H.H. Michels, W. Caminati, J. Phys.Chem. A 114, 6913, 2010.[2] L.Evangelisti, L.B. Favero, W. Caminati J. Mol. Struct. 978, 279, 2010.[3] L. Evangelisti, F. Gang. Q. Gou, W. Caminati J. Mol. Struct. 2012,DOI:10.1016/j.molstruc.2012.01.004

78 Poster session, D31Coriolis Analysis of Several High Resolution Infrared Bands ofBicyclo[1.1.1]pentane-d 0 and –d 1Adam Perry 1 , Matthew A. Martin 1 , Joseph W. Nibler 1 , Arthur Maki 2 , AlfonsWeber 3 , and Thomas A. Blake 41 Oregon State University, U.S.A., joseph.nibler@orst.edu; 2 15012 24 th Ave., MillCreek, WA U.S.A., amaki1@compuserve.com; 3 National Institute of Standardsand Technology, U.S.A., aweber@nist.gov;4 Pacific Northwest NationalLaboratory, U.S.A., ta.blake@pnl.govPerry A.Martin M.A.Nibler J.W.Maki A.Weber A.Blake T.A.Our previous work 1 on bicyclo[1.1.1]pentane (C 5H 8) was devoted to the determination ofthe ground state constants of this molecule from measurements on four differentfundamental vibrations: ν 14(e′), at 540 cm -1 , ν 17(a 2″) at 1220 cm -1 , ν 18(a 2″) at 832 cm -1and ν 11(e′) band at 1232 cm -1 . In the course of this work it was found that the upper statelevels of the ν 14 band are unperturbed but the ν 17 (a 2 ″) and ν 18 (a 2 ″) bands showedevidence of weak and strong Coriolis interactions with nearby levels of the ν 11(e′) andν 13(e′) fundamentals, respectively. We here present the analysis of these Coriolisinteractions and also derive rovibrational parameters for the less intense bands. Inaddition, the mono-deuterated isotopologue (C 5 H 7 D) of bicyclopentane was synthesized(with the D atom on the C 3 symmetry axis) and its infrared spectrum was recorded at aresolution of 0.002 cm -1 and analyzed. This work on bicyclopentane is an outgrowth ofour earlier work on [1.1.1]propellane 2,3 and provides experimental data to betterunderstand the bonding and properties of these small ring-strained molecules. All threemolecules are symmetric tops and their structures are shown in the figure below.References[1] R . Kirkpatrick, T. Masiello, N. Yariyasopit, A.Weber, J.W. Nibler, A. Maki, Th.A. Blake, and Th. Hubler, J. Molec. Spectrosc. 248 (2008) 153-160.[2] R. Kirkpatrick, T. Masiello, N. Yariyasopit, J.W. Nibler, A. Maki, Th.A. Blake, and A. Weber, J. Molec. Spectrosc. 253 (2009) 41-50.[3] M.A. Martin, A. Perry, T. Masiello, K. Schwartz, J.W. Nibler, A. Weber, A.Maki, and T.A. Blake. J. Molec. Spectrosc. 262 (2010) 42-48.

Poster session, D32 79High Resolution Fourier Transform Spectrum of PHD 2in the Region of 1550 - 1800 cm -1O. N. Ulenikov 1,2 , E. S. Bekhtereva 1,2 , Yu. V. Krivchikova 2 ,V. A. Zamotaeva 2 , and H. Bürger 3Ulenikov O.N.Bekhtereva E.S.Krivchikova Yu.V.Zamotaeva V.A.Burger H.1 Physical Chemistry Laboratory, ETH-Zürich, CH-8093, Zürich, Switzerland; 2 TomskState University, Physics Department, 634050, Tomsk, Russia; 3 Anorganische Chemie,FB C, Universität, 42097 Wuppertal, GermanyFor the first time the infrared spectrum of the PHD 2 molecule has been measured in theregion of 1550 - 1800 cm -1 on a Fourier transform spectrometer (Wuppertal, Germany) witha resolution of 0.0027 cm −1 and analyzed. Assigned transitions have been used in a fitprocedure with effective Hamiltonian which takes into account resonance interactionsbetween three closely located vibrational bands, states v 2 , v 5 , and v 3 +v 4 . Results of analysisare discussed.

80 Poster session, D33Symmetric group and Point group Analysis of a coupled Rotor systemHorace Crogman 1 , Bumgyunmiga Choi 1 , Harison Chen 1 , and William Harter 2 ,La Sierra University Riverside CA 92515; 2 IUniversity of Arkansas, Fayetteville AR72701 USAThe theory of transformation relations between states of Born Oppenheimer and weakcoupling approximations is developed for polyatomic molecules. The symmetryrelations are a generalization of frame transformation relations derived Harter andCrogman for coupled rotor molecules. A key internal symmetry label (named "soul") isdefined so that it remains a constant label for frame transformation relations, and isconserved during vibronie transitions, ionization, and even dissociation provided thenuclear spin—rotation interaction is relatively small. Simplified procedures are givenfor obtaining selection rules, statistical weights, and matrix elements of multipoleoperators for common molecules having various point symmetries.Crogman H.Choi B.Chen H.Harter W.

Poster session, D34 81The predicted infrared spectrum of the hypermetallic molecule CaOCa inits lowest two electronic states X ~ 1 Σ +gand a ~ 3 +Per Jensen, 1,2 B. Ostojić, 3 P. R. Bunker, 2 P. Schwerdtfeger, 2,4 and Artur Gertych. 11 FB C – Physikalische und Theoretische Chemie, Bergische Universität, D-42097Wuppertal, Germany (jensen@uni-wuppertal.de); 2 Centre for Theoretical Chemistry andPhysics (CTCP), The New Zealand Institute for Advanced Study (NZIAS), Massey UniversityAuckland, Private Bag 102904, North Shore City, 0745 Auckland, New Zealand; 3 Institute ofChemistry, Technology and Metallurgy, University of Belgrade, Studentski trg 14-16, 11 000Belgrade, Serbia; 4 Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Str.,D-35032 Marburg, Germany.Σ uJensen P.Ostojic B.Bunker P.R.Schwerdtfeger P.Gertych A.This study of CaOCa continues our studies of Group 2 alkaline-earth M2O hypermetallicoxides. As with our previous calculations for BeOBe 1 and MgOMg, 2 the ab initio calculationswe report here show that CaOCa has a linear 1 Σ +gground electronic state and a very low lyinglinear a ~ 3 Σ +ufirst excited triplet electronic state. For CaOCa we determine that the singlettripletsplitting T e ( a ~ ) = 386 cm −1 . We calculate the three-dimensional potential energysurface, and the electric dipole moment surfaces, of each of the two states using amultireference configuration interaction (MRCISD) approach in combination with internallycontracted multireference perturbation theory (RS2C) based on full-valence complete activespace self-consistent field (FV-CASSCF) wavefunctions with a cc-pwCVQZ-DK basis set forCa and a cc-pCVQZ basis set for O. We simulate the infrared absorption spectra of40 Ca 16 O 40 Ca in each of these electronic states in order to aid in its eventual spectroscopiccharacterization. We are currently carrying out analogous calculations on SrOSr; the resultsmay be presented at the conference.References1 B. Ostojić, P. Jensen, P. Schwerdtfeger, B. Assadollahzadeh, and P. R. Bunker, J. Mol.Spectrosc. 263, 21-26 (2010).2 B. Ostojić, P. R. Bunker, P. Schwerdtfeger, B. Assadollahzadeh, and P. Jensen, Phys. Chem.Chem. Phys. 13, 7546–7553 (2011).

82 Poster session, D35Dissociative electron attachment in molecules from alkynes familyRadmila Janečková 1 , Olivier May 1 , Juraj Fedor 11 Department of Chemistry, Switzerland, radmila.janeckova@unifr.chThe absolute cross sections for formation of ions by dissociative electron attachment(DEA) to methylacetylene (HCCCH 3 ), to deuterated methylacetylene (HCCCD 3 ) and aswell dimethylacetylene (CH 3 CCCH 3 ) have been measured by spectrometer withtrochoidal electron monochromator combined with quantitative time-of-flight massspectrometer 1 .This work has been motivated by role of these molecules in interstellar media and upperplanetary atmospheres 2,3 , as well as by previous studies of acetylene in our laboratory 1,4 .The main product from low-energy dissociative electron attachment to methylacetyleneand deuterated methylacetylene is the (M-1) - anion corresponding to abstraction of onehydrogen atom. The (M-1) - peak cross section is lower than that in acetylene. Asexpected, C 2 H - ions have not been formed, which confirms that the C-CH 3 bond is notcleaved by low-energy electrons. This has been verified in DEA to dimethylacetylene,where no fragments except H - have been detected. Possible origins of this effect arediscussed.Janeckova R.May O.Fedor J.Fig. 1: The main product from DEA to methylacetylene and deuterated methylacetylene.References[1] O. May, J. Fedor, M. Allan, Phys. Rev. A, 80, 012706, 2009[2] S. Gupta, E. Ochiai, C. Ponnamperuma, Nature (London), 293, 725, 1981[3] D. E. Shemansky, A. I. F. Stewart, R. A. West et al, Science 308, 978, 2005[4] O. May, J. Fedor, B. C. Ibanescu and M. Allan, Phys. Rev. A, 77, 040701, 2008

Poster session, D36 83Classical Dynamic Equations and the Structure of QuantumRotational Spectra of MoleculesSergey V. Petrov 1 , Sergei E. Lokshtanov 21 Lomonosov Moscow State University, Chemistry department, Russia,spswix@rambler.ru; 2 Obukhov Institute of Atmospheric Physics, Russian Academy ofSciences, Russia, trichem@rambler.ruPetrov S.V.Lokshtanov S.E.There is an intimate connection between the structure of energy level multiplets in rovibrationalspectra of a molecule and the features of its classical ro-vibrationaldynamics. Approximate methods such as the Rotational Energy Surface concept areoften used to review the dynamics of molecular systems quickly and to make somequalitative predictions. The accuracy of these predictions is somewhat questionablehowever.In the present work we use exact numerical solutions of classical Hamilton equations toexamine ro-vibrational dynamics of molecules. Well-known bifurcation inherent to therotational dynamics of symmetric triatomic hydrides is considered as an example toreveal the interconnection between exact classical trajectories and the results ofapproximate consideration based on the Rotational Energy Surface concept andgeneralized Euler equations.The authors acknowledge partial support of this work from RFBR Grant 12-05-00802.

84 Poster session, D37Absorption spectra of H 2 18 O in the 15150 – 15600 cm -1 spectral regionV.I. Serduykov, L.N. Sinitsa 1 , S.S. Vasilchenko, S.N. Mikhailenko1 Zuev Institute of Atmospheric Optics, Russia, sln@asd.iao.ruAbsorption spectra of H 2 18 O have been investigated between 15150 and 15600 cm -1 .The spectra were recorded with a Bruker IFS-125M Fourier transform spectrometer atroom temperature and spectral resolution of 0.05 cm -1 . The sample prepared by"Isotope" has been enriched to 70% Н 2 18 О. Vertical multipass absorption cell of Whitetype with a base of 60 cm allowed to get an optical path length as long as 19.2 m. Cellmirrors had reflection of O.96. Recording was done with pressure of 29 mbar andtemperature of 297K. Signal to noise ratio was 5000.The achieved sensitivity, on the order of K min ~ 10 -7 cm -1 , has allowed one to measureabout 1000 lines of the H 2 18 O molecule with intensities down to 1×10 -26 cm/molecule at296 K. Observed lines were assigned to the transitions of vibration-rotation bands:(311) - (000), (231) - (000), (033) - (000), (212) - (000), (330) - (000), and (052) -(000). Comparison of obtained parameters (line positions and line intensities) with theresults of theoretical studies is discussed [1, 2].Serdyukov V.I.Sinitsa L.N.Vasilchenko S.S.Mikhalenko S.N.The work is partly supported by grants of RFBR , Program of RAS 3.9.6, Grant ofMinistry of Education and Science of the Russian Federation №11.519.11.5009.References[1] H. Partridge, D.W. Schwenke J. Chem. Phys. 106, 4618, 1997[2] D.W. Schwenke, H. Partridge J. Chem. Phys. 113, 6592, 2000

Poster session, D38 85Towards a dipole surface and intensity calculations for H 3 + in theelectronic triplet stateAlexander Alijah 1 , Vladimir G. Tyuterev 1 , Viatcheslav Kokoouline 2Alijah A.Tyuterev V.G.Kokoouline V.1 Groupe de Spectrométrie Moléculaire et Atmosphérique (UMR CNRS 7331), University ofReims, France, alexander.alijah@univ-reims.fr, vladimir.tyuterev@univ.reims.fr;2 Department of Physics, University of Central Florida, Orlando, U.S.A.,slavako@physics.ucf.eduAs it is well known, H 3 + supports bound vibrational states in its excited electronic tripletstate. H 3 + is ubiquitous in space and may exist there also in the triplet state. Despite of itsfundamental importance, triplet H 3 + has not been observed yet or studied by laboratoryspectroscopy due to the lack of complete theoretical predictions. While a couple of qualitypotential energy surfaces and results of rovibrational calculations have been reported (seeRef. 1 and references therein), no dipole surface has been obtained yet that would permitthe estimation of the oscillator strength of the fundamental bands. Such work is now inprogress in our laboratories. Preliminary results will be presented at the conference.References[1] A. Alijah, A. J. C. Varandas, Phil. Trans. R. Soc. A 364, 2889, 2006[2] V. Kokoouline, F. Masnou-Seeuws, Phys. Rev. A 73, 012702, 2006

86 Poster session, D39Low-energy vibrational modes of some naphthalene derivativesMarie-Aline Martin-Drumel 1,2 , Olivier Pirali 1,2 , Yohan Loquais 1,a , Cyril Falvo 1 ,Philippe Bréchignac 11 Institut des Sciences Moléculaires d’Orsay, CNRS, Université Paris XI, France;2 SOLEIL Synchrotron, AILES beamline, France, marie-aline.martin@synchrotronsoleil.frMartin-Drumel M.-A.Pirali O.Loquais Y.Falvo C.Brechignac P.FIR Fourier transform absorption spectra of several naphthalene derivatives have beenrecorded in the gas phase, yielding to an accurate determination of wavenumberposition for their low lying vibrational modes. Azulene (C 10 H 8 ), quinoline (C 9 H 7 N),isoquinoline (C 9 H 7 N), biphenyl (C 12 H 10 ), bibenzyl (C 13 H 12 ), diphenylmethane (C 14 H 14 )and 2-, 3-, 4-phenyltoluene (C 13 H 12 ) have been chosen for their close molecularstructure with naphthalene.Density functional calculations were carried out at the harmonic and anharmonic levelsto study the vibrational spectrum of the electronic ground state of these naphthalenederivatives and compare it to the parent molecule. Comparison between the calculatedand experimental vibrational frequencies indicates that B97-1/6-311G(d,p) frequencydetermination is reliable for the study of such compounds.Furthermore, the comparative study of three low-frequency vibrational modes of thesecompounds has revealed a significant influence of the skeletal structure on the FIRspectra. In consequence, since the FIR spectral range allows to distinguish moleculeswithin a family, this spectral region appears particularly interesting for preliminarysearches of these compounds in the interstellar medium.Fig. 1: FIR spectrum of azulene and comparison with B97-1/6-311G(d,p) anharmonicfrequency calculation.aNow at: IRAMIS, Centre d’études Nucléaires de Saclay, France

Poster session, D40 87The theoretical investigation of the shift of the degenerate vibrationsin the FSO 3 radicalUhlikova T.Urban S.Tereza Uhlíková, Štěpán UrbanInstitute of Chemical Technology, Department of Analytical Chemistry,Technická 5, 166 28, Prague 6, Czech Republic, tereza.uhlikova@vscht.czIt is experimentally proofed 1 that the ν 6(e) vibration of the ground state of the FSO 3 radicalis extremely stretched down from the expectation value according to the Born-Oppenheimer approximation. Calculations of the three lowest electronic states providedtheir symmetry X A 2, A E, and B E with T e ≈ 0, 1.0 and 2.4 eV, respectively. Consequently,the three double-degenerated e normal vibrations ν 6 (e), ν 5 (e), and ν 4 (e) can be inflluencedby vibronic interactions with excited states. The full problem of vibronic coupling ofnondegenerate state A 2 with an excited E state includes both pseudo-Jahn-Teller and Jahn-Teller effects which results in the (A+E) ⊗ (a 1 +e 1 +e 2 ) combination. The causes andstrenghs of the stretching down of the double-degenerated vibrations of the X A 2 due to thefirst excited state A E are studied in the frame of the linear vibronic coupling using KDC(Köppel, Domcke, and Cederbaum) model Hamiltonian.AcknowledgmentsThe work was supported through the Grant Agency of the Czech Academy of Sciences(Grants Nos.P206/10/2182, P206/10/P481, and 203/09/P306)References[1] H. Beckers, H. Willner, D. Grote, and W. Sander; J. Chem. Phys. 128, 084501, 2008

88 Poster session, D41New progress in spectroscopy of ammonia in the infrared 1.5 µm rangeusing evolution of spectra from 300K down to 122KPatrice Cacciani 1 , Peter Cermak 1 , Jean Cosléou 1 , Mohamed Khelkhal 1 , XavierMichaut 2 , Pascal Jeseck 21PhLAM, UMR CNRS 8523, France, Patrice.Cacciani@univ-lille1.fr;2LPMAA, UMR 7092 CNRS France, Xavier.Michaut@upmc.fr;Cacciani P.Cermak P.Cosleau J.Khelkhal M.Michaut X.Jeseck P.Analysis of the temperature dependence of the ratio of the intensity of two assigned andunassigned lines enables the determination of the most probable energy of the lowerstate of the unassigned transition. Such a new procedure has been applied to transitionsof ammonia in the range 6626.0–6802.7 cm-1 between 122K and 300K. Informationsderived are complemented by Ground State Combination Difference technique. Thecomparison to a line list obtained from variational calculation using optimized potentialsurface allows to tentatively assign the band head of a new combination band 2ν 2+3ν 4.This work represents a step in the considerable task of the assignment of the complete1.5 µm infrared spectral range. Results will also be compared with recent resultsobtained with Fourier Transformed spectroscopy in a wider 6300 to 7000 cm -1 energyrange 1 .Fig. 1: .Evolution of a spectrum of NH 3 in the energy range 6660.4 - 6662.1 cm -1 atdecreasing temperatures. Bullets are published assigned transitions confirmed by ouranalysis. The doublet in the middle of the spectra is an example where our techniquehas allowed to derive the lower state of the transitions.Acknoledgment: This work is supported by the French National Research Agency(Project ANR GASOSPIN number 09-BLAN-0066-01).References[1] Sung Keyoon et al JQSRT 2012, http://dx.doi.org/10.1016/j.jqsrt.2012.02.026

Poster session, D42 89Internal dynamics in phenylacetateLuca Evangelisti, Assimo Maris, Sonia Melandri, Walther CaminatiDipartimento di Chimica “G. Ciamician”, Università di Bologna, Italy,luca.evangelisti6@unibo.itSimilarly to benzyl alcohol 1 and to tetrahydrofuran 2,3 , phenylacetate is expected to existin four equivalent minima upon the internal rotation around the C1-O7 bond. Inaddition, the internal rotation of the methyl group is expected to have a low V 3 hinderingbarrier. As a result, the rotational transitions are expected to have at least a four-foldstructure. We could assign the rotational spectra of three low energy tunneling states,two of them (A1 and A2) coupled because of the double minimum potential and two ofthem (A1 and E1) coupled because of the methyl group internal rotation. The couplingsof A1 with A2, and of A1 with E1 have been interpreted with coupled Hamiltoniansthrough the use of SPFIT Picket’s suite of programs.In the Figure below, the fourfold potential energy surface originated by the internalrotation described by the C2C1-O7C8 dihedral angle is shown. We observed only thedoubling originated by the low barrier tunnelling (at 90 or 270).Evangelisti L.Maris A.Melandri S.Caminati W.Fig. 1: Potential energy barrier associated to the C2C1-O7C8 dihedral angle.References[1] K.A. Utzat, R.K. Bohn, J.A. Montgomery Jr, H.H. Michels, W. Caminati, J. Phys.Chem. A 114, 6913, 2010.[2] R. Meyer, J. C. López, J. L. Alonso, S. Melandri, P. G. Favero and W. Caminati, J.Chem. Phys., 111: 7871, 1999.[3] D. G. Melnik, S. Gopalakrishnan, T. A. Miller and F. C. De Lucia, J. Chem. Phys.,118: 3589, 2003.

90 Poster session, D43High Resolution Infrared Studies of the ν 10 , ν 11 , ν 14 , and ν 18 Levels of[1.1.1]propellaneRobynne Kirkpatrick 1 , Tony Masiello 2 , Matthew Martin 1 , Joseph W. Nibler 1 ,Arthur Maki 3 , Alfons Weber 4 , Thomas A. Blake 51 Oregon State University, U.S.A., joseph.nibler@orst.edu; 2 California State University,East Bay, U.S.A., tony.masiello@csueastbay.edu; 3 15012 24 th Ave., Mill Creek, WAU.S.A., amaki1@compuserve.com; 4 National Institute of Standards and Technology,U.S.A., aweber@nist.gov; 5 Pacific Northwest National Laboratory, U.S.A.,ta.blake@pnl.govKirkpatrick R.Masiello T.Martin M.Nibler J.W.Maki A.Weber A.Blake T.A.The high resolution infrared spectrum of [1.1.1]propellane has been obtained and its kand l structure has been resolved for the first time. In this paper we present results froman analysis of more than 16,000 transitions involving three fundamental bands ν 10(e′),ν 11(e′), ν 14(a 2″) and two difference bands ν 10(e′)-ν 18(e″) and ν 18(e′)-ν 11(e″). Additionalinformation about ν 18 was obtained from the difference band ν 18 +ν 15 - ν 18 and thecombination band ν 18+ν 15. Using fixed ground state constants reported in an earlierpaper 1 , rovibrational constants have been determined for all the vibrational levelsinvolved in these bands. The rovibrational parameters for the ν 18(e″) state were obtainedfrom combination-differences and showed no need to include interactions with otherstates. The ν 10(e′) state analysis was also straight-forward, with a weak Coriolisinteraction with the ν 14(a 2″) levels. The latter levels are much more strongly affected bya strong Coriolis interaction with the nearby ν 11(e′) levels and also by a small butsignificant interaction with a ν 16 (e″) state that is not directly observed. Gaussiancalculations (B3LYP/cc-pVTZ) computed at the anharmonic level aided the analyses byproviding initial values for many of the parameters. These theoretical results generallycompare favorably with the final parameter values deduced from the spectral analyses.Finally, evidence was obtained for several level crossings between the ν 11 and ν 14 levelsand, using a weak coupling term corresponding to a Δk = 5, Δl = -1 matrix element, it waspossible to deduce rotational level spacings in the ground state that give a value of C 0 =0.193658(10) cm -1 . This result, combined with the value of B 0 = 0.28755833(14) cm -1reported earlier 1 , yields an R 0 value of 1.58635(8) Ǻ for the length of the novel axial CCbond in propellane.References[1] R. Kirkpatrick, T. Masiello, N. Jariyasopit, A. Weber, A. Maki, T.A. Blake, andT. Hubler, J. Molec. Spectrosc. 248, 153-160 (2008).

Poster session, D44 91Study of Spectroscopic Properties of Di-Atomic Molecules on the Basis ofHigh Order Operator Perturbation TheoryO. N. Ulenikov 1,2 , E. S. Bekhtereva 1,2 , I. A. Konov 2 ,N. I. Raspopova 2 , and A. G. Litvinovskaya 21 Physical Chemistry Laboratory, ETH-Zürich, CH-8093, Zürich, Switzerland;2 Physics Department, Tomsk State University, 634050, Tomsk, RussiaUlenikov O.N.Bekhtereva E.S.Konov I.A.Raspopova N.I.Litvinovskaya A.G.Many problems of high resolution molecular spectroscopy could be solved considerablyeasier if one would have preliminary quantitative information about spectroscopicparameters of a molecule. Such kind information can be provided for some of spectroscopicparameters (equilibrium rotational parameters, harmonic frequencies, anharmoniccoefficients, ro-vibrational coefficients, centrifugal distortion coefficients, different kinds ofresonance interaction parameters) on the basis of knowledge of the equilibrium structure andintramolecular potential function of a molecule with the using of high orders of operatorperturbation theory.As the first step of such kind analysis, we considered a di-atomic molecule with the using ofMAPLE analytical calculations on the basis of high order operator perturbation theory (up to6 th order). Formulas for different spectroscopic parameters Y ij (coefficients in the formula forijro-vibrational energies, E = ∑ Y ( v + 1/ 2) [ J ( J + 1)]) were derived as functions ofvJijijparameters of intramolecular potential function of di-atomic molecule. In that context, thelimits of applicability of the normal mode model are discussed. Isotopic relations arederived for the obtained Y ij parameters. Results of the study are compared with theexperimental data for different di-atomic molecules.

Invited LecturesESeptember 5, Wednesday, 9:00 – 10:30

94 Invited Lectures, E1Chirped Pulse THz and IR SpectroscopyKevin O. Douglass 1 , Stephen Maxwell 2 , Julia Scherschligt 3 , David F. Plusquellic 41 Biophysics Group, PML, National Institute of Standards and Technology,Gaithersburg, MD, USA, kevin.douglass@nist.gov; 2 Sensor Science Division, PML,National Institute of Standards and Technology, Gaithersburg, MD, USA,stephen.maxwell@nist.gov; 3 Center for Neutron Research, National Institute ofStandards and Technology, Gaithersburg, MD, USA, julia.scherschligt@nist.gov;4 Biophysics Group, PML, National Institute of Standards and Technology,Gaithersburg, MD, USA, david.plusquellic@nist.govDouglass K.O.Maxwell S.Scherschligt J.Plusquellic D.F.Arbitrary waveform generators operating in the MW region are used for rapid sourcecontrol of pulse duration and bandwidth at frequencies approaching a THz. Byfrequency extension of the chirp pulse methods developed in the MW [1] usingamplifier/multiplier chains and sub-harmonic heterodyne detectors [2], phase coherentabsorption and free induction decay measurements in a 25 m White cell are being usedto enhance detection of small molecules, pyrolysis and discharge products in static cellsand from pulsed nozzle sources. Extension of arbitrary waveform methods to thevisible/IR regions is made possible using waveguide based electro-optic phasemodulators. A compact fiber optic system operating near 1.6 μm is demonstrated inapplications to cavity ring-down spectroscopy and remote sensing.References[1] B. C. Dian, G. G. Brown, K. O. Douglass, and B. H. Pate, Science 320, 924, 2008.[2] E. Gerecht, K. O. Douglass and D. F. Plusquellic, Optics Express, 19, 8973, 2011.

Invited Lectures, E2 95Theoretical Insights into the Spectroscopy of NO 3John F. Stanton 1 , Takatoshi Ichino 1 , Christopher S. Simmons 11 University of Texas at Austin, Austin, TX, USAKnowledge of the vibronic energy level structure associated with the electronic groundX 2 A 2 ’ state of the nitrate radical (NO 3 ) is assessed on the basis of existing experimentalobservations and a high-quality model Hamiltonian that has recently been constructed.It is conclusively demonstrated that the coupling between the X 2 A 2 ’ state and the B 2 E’electronic state (approximately 2 eV above it) has profound implications for the levelstructure and spectroscopy of the ground state; any sort of reasonable assignment of thelevels in terms of vibrational quantum numbers essentially becomes impossible only1500-2000 cm -1 above the zero-point level. Nevertheless, the energy levels predicted bythe vibronic Hamiltonian are in excellent agreement with positions that have beenobserved spectroscopically, although the interpretation of some of these states is inconflict with existing assignments. Three types of spectroscopy used to interrogate theground state of NO 3 – negative ion photodetachment, infrared absorption, and dispersedfluorescence – will be analyzed, the latter from approximately five upper B state levelsthat have recently been studied in the laboratory by Fukushima and collaborators.Stanton J.F.Ichino T.Simmons C.S.

Contributed LecturesFSeptember 5, Wednesday, 11:00 – 12:30

98 Contributed Lectures, F1On the relation between properties of long-range diatomic boundstatesVladimír Špirko 1 , Stephan P. Sauer 2 , Krzysztof Szalewicz 31 Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the CzechRepublic, spirko@marge.uochb.cas.cz; 2 Department of Chemistry, University ofCopenhagen, Denmark, sauer@kiku.dk; 3 Department of Physics and Astronomy,University of Delaware, USA, szalewic@udel.eduSpirko V.Sauer S.P.A.Szalewicz K.Long-range states of diatomic molecules have average values of internuclear separations at least one order of magnitude larger than the equilibrium value of R. Forexample, the helium dimer 4He-4He has a single bound state with of about 50 Å.We show that the properties of these states as , the dissociation energy, or the s-wave scattering length, can be related by simple, yet very accurate formulas if apotential curve is known. By examining a range of ab initio and empirical helium dimerpotentials, we found that the formulas remain accurate even if very approximatepotentials are used. In addition to 4He-4He, we present results for Be-Be, Ne-Ne, andKRb.

Contributed Lectures, F2 99Vibrational assignment and vibronic interactionfor the nitrate radical NO 3 in the ground electronic stateEizi HirotaHirota E.The Graduate University for Advanced Studies, Hayama, Kanagawa 240-0193, JAPAN,ehirota@triton.ocn.ne.jpIshiwata et al. [1] determined three of the four normal mode frequencies from thedispersion spectra: ν 1 = 1060, ν 3 = 1480, and ν 4 = 380 in cm –1 . Ishiwata et al. [2] andKawaguchi et al. [3] later observed the ν 3 band at high resolution and derived the bandorigin to be 1492.3936 cm –1 . These results were supplemented by ν 2 = 762.327 cm –1 ,as reported by Friedl and Sander [4], to complete the assignment, which we shall referto as Assign I. In 2007 Stanton [5,6] proposed the ν 3 band to be near 1000 cm –1 , basedupon an ab initio calculation, and the 1492 cm –1 band was assigned to ν 3 + ν 4 : theassignment called Assign II. Kawaguchi et al. [7] searched for the basis in support ofAssign II, by reanalyzing the 1492 cm –1 band as the ν 3 + ν 4 and also by observingtransitions from the ν 4 fundamental state to the ν 3 + ν 4 state. Unfortunately, theiranalysis suffered from miss-assignment for the rotational quantum numbers N and K ofa part of the observed transitions and yielded some unrealistic results, which clearlyindicate Assign II unacceptable. In parallel with this study, I re-examined the 1492cm –1 band, by primarily paying attention to perturbations on K’ = 7 in the uppervibrational state of the band, the origin of which was previously not fully clarified [3],and convinced this time that the perturbations were caused by the interaction betweenthe ν 3 and 2ν 2 states. In fact, I succeeded in reproducing all the observed spectraincluding hot bands from the ν 4 state, thereby eliminating all the anomalous featuresreported in [7]. I conclude that the traditional vibrational assignment Assign I iscorrect, and I am suspecting that Stanton has overestimated the effects of vibronicinteractions.References[1] T. Ishiwata, I. Fujiwara, Y. Naruge, K. Obi, I. Tanaka, J. Phys. Chem. 87, 1349,1983.[2] T. Ishiwata, I. Tanaka, K. Kawaguchi, E. Hirota, J. Chem. Phys. 82, 2196, 1985.[3] K. Kawaguchi, E. Hirota, T. Ishiwata, I. Tanaka, J. Chem. Phys. 93, 951, 1990.[4] R. R. Friedl, S. P. Sander, J. Phys. Chem. 91, 2721, 1987.[5] J. F. Stanton, J. Chem. Phys. 126, 134309, 2007.[6] J. F. Stanton, Mol. Phys. 107, 1059, 2009.[7] K. Kawaguchi, N. Shimizu, R. Fujimori, J. Tang, T. Ishiwata, I. Tanaka, J. Mol.Spectrosc. 268, 85, 2011.

100 Contributed Lectures, F3High Resolution Infrared Spectra of Larger Molecular Clusters:(N 2 O) 5 , (CO 2 ) 3 - (C 2 H 2 ) 2 , and (CO 2 ) 4 - (C 2 H 2 ) 2A.R.W. McKellar 1 , Mojtaba Rezaei 2 , J. Norooz Oliaee 2 , N. Moazzen-Ahmadi 21 National Research Council of Canada, Ottawa, ON K1A 0R6, Canada,robert.mckellar@nrc-cnrc.gc.ca; 2 Department of Physics and Astronomy, University ofCalgary, Calgary, AB T2N 1N4, Canada, ahmadi@phys.ucalagary.caMcKellar A.R.W.Rezaei M.Norooz OliaeeMoazzen-Ahmadi N.There is an extensive history of high-resolution spectroscopy of weakly-bound gasphasemolecular dimers. To a lesser extent trimers and tetramers have also been studied.But there are few high-resolution microwave or infrared spectra of larger clusters,which are more difficult to produce in abundance and more difficult to identify andresolve. Recently, we assigned specific infrared rotation-vibration bands to a number ofcarbon dioxide clusters in the range (CO 2) 6 to (CO 2) 13. 1 Here, we present new spectra ofpentamers and a hexamer.Two bands in the N 2O ν 1 fundamental region near 2233.9 and 2236.4 cm -1 are assignedto nitrous oxide pentamers. Although similar in appearance, the bands have slightlydifferent lower state rotational parameters and are assigned to distinct (N 2O) 5 isomers.These isomers probably have the same basic ‘backbone’ structure (which isunsymmetrical) but differ in the alignment (N-N-O or O-N-N) of one or two monomers.A band centered near 2355.0 cm -1 in the CO 2 ν 3 fundamental region is assigned to(CO 2) 3-(C 2H 2) 2, which is a near-symmetric rotor with C 2v symmetry. Another band near2357.7 cm -1 is assigned to (CO 2) 4-(C 2H 2) 2, which has a highly symmetric (D 2d)structure. This structure and part of the spectrum are shown in Fig. 1. The (CO 2 ) 3 -(C 2 H 2 ) 2 structure is similar to that shown, but with one ‘end’ CO 2 removed.The assignments are supported by structural calculations using available intermolecularpotential models and by resonant dipole interaction model calculations of vibrationalshifts and intensities.observed* *********simulated2357.80 2357.85 2357.90 2357.95Wavenumber / cmMix42.tif-1Fig. 1: Partial spectrum and calculated structure of (CO 2) 4-(C 2H 2) 2. Asterisks indicatea series showing intensity alternation which helps to confirm the indicated structure.Mix42.tifReferences[1] J. Norooz Oliaee, M. Dehghany, A.R.W. McKellar, and N. Moazzen-Ahmadi, J.Chem. Phys. 135, 044315, 2011.

Contributed Lectures, F4 101The rotational spectra of D 2 17 O and HD 17 O: accurate spectroscopicand hyperfine parametersCristina Puzzarini 1 , Gabriele Cazzoli 1 , Juana Vázquez 2 , Michael E. Harding 3 ,Jürgen Gauss 41 Dipartimento di Chimica ”G. Ciamician”, Università di Bologna, I-40126 Bologna; Italy;2 Department of Chemistry and Biochemistry, University of Texas, Austin, Texas 78712, USA;3 Karlsruher Institut für Technologie, Institut für Nanotechnologie, D-76021 Karlsruhe, Germany;4 Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz, Germany.Puzzarini C.Cazzoli G.Vazquez J.Harding M.E.Gauss J.The Lamb-dip technique was employed to resolve the hyperfine structure of therotational lines of D 2 17 O and HD 17 O. The high resolution of this technique allowed us toobtain the hyperfine parameters with high accuracy. The experimental determinationwas supported by highly accurate quantum-chemical calculations of the hyperfineparameters involved. The experimental spin-rotation constants of 17 O were used toevaluate the paramagnetic contribution to the nuclear magnetic shielding constants,whereas the diamagnetic contribution was accurately determined by means of CCSD(T)calculations. These steps are part of a well-tested procedure, which also involves thedetermination of vibrational and temperature corrections. The present study is part of awider project which aims at establishing an alternative experimental absolute NMRscale for oxygen and which has been started with an analogous investigation on H 2 17 O. 1Due to the lack of information on spectroscopic parameters, the rotational spectra ofD 2 17 O and HD 17 O were also investigated at Doppler-limited resolution, spanning a largefrequency range: from the millimeter-wave region up to the THz frequency domain. Therecorded transitions allowed to determine rotational and centrifugal-distortion constantsto a good accuracy.References[1] C. Puzzarini, G. Cazzoli, M. E. Harding, J. Váźquez, J. Gauss, J. Chem. Phys. 131,234304, 2009.

102 Contributed Lectures, F5Large Amplitude Bending Motion: A Computational-Molecular-Spectroscopy ApproachTsuneo Hirano 1,2 , Umpei Nagashima 2 , Per Jensen 31 Ochanomizu University, Japan, hirano@nccsk.com; 2 National Institute of AdvancedIndustrial Science and Technology, Japan, u.nagashima@aist.go.jp; 3 BergischeUniversität Wuppertal, Germany, jensen@uni-wuppertal.deHirano T.Nagashima U.Jensen P.Our version of Computational Molecular Spectroscopy has a history of more than 12years. We analyse the rovibronic spectrum of a (triatomic) molecule in three steps: 1)Construction of a potential energy surface (PES) by very accurate ab initio molecularorbital calculations, 2) Solution of the ro-vibrational Schrödinger equation, and 3)Determination of molecular constants as expectation values involving MORBID and/orRENNER wavefunctions. We successfully applied this method to many molecules suchas MgNC, FeNC, FeCN, CoCN, NiCN, BrCN + , CsOH, FeOH, FeCO that show largeamplitude bending motion. Meanwhile we noticed that from the conventionalspectroscopy analysis developed for the case of small amplitude bending motion,physically sound molecular geometries (and hence an accurate PES) cannot be derived.We will discuss the problems associated with large amplitude bending motion from theviewpoint of computational molecular spectroscopy.▪ The experimentally determined r 0 value of the ligand is too short. The experimentalr 0 (N−C) value of X 6 ∆ FeNC is 1.03(8) Å [1], whereas our theoretical value of〈r(N−C)〉 0 is 1.187 Å [2]. The experimental r 0 (C−N) value 1.1590(2) Å of X 2 ∆ NiCN[3] is shown by MORBID analyses to be close to the projection average of the bondonto the molecular a axis and in reality, r 0 (C−N) = 1.171 Å [4]. Since most recentexperiments employ a free jet, the only method to determine physically sound r 0-stracture is limited at present to the method of computational molecular spectroscopy.▪ The ro-vibrationally averaged structure of any chain molecule is bent. Since, for alinear molecule, we cannot consider bending and rotation separately, the rovibrationallyaveraged value of ρ = π − ∠(ΑΒC), 〈ρ〉, is non-zero by necessity. Forexample, 〈ρ〉 = 13° for X 6 ∆ FeNC and 〈ρ〉 = 17° for X 1 Σ + CsOH. Thus, it becomesdifficult to distinguish linear and quasilinear molecules experimentally. We havedemonstrated that the Yamada-Winnewisser quasilinearity index is useful in such cases.▪ Large amplitude bending motion coupled with stretching. In cases where the ionicbond (e.g., Mg–N in X 2 Σ MgNC) is formed by electron-transfer from metal to ligandσ* or the bond is formed as a coordinate-covalent bond, the relevant bond elongatessignificantly as the molecule bends (due to a significant value of the 3 rd -order forceconstantf stretch,bend,bend ). X 2 Σ MgNC and X 2 Σ CaNC are of the former type and X 3 Σ −FeCO and X 1 Σ H + CO are of the latter. For these molecules we have to apply a methodof analysis considering the PES variation in a wide range of configuration space.Second-order perturbation theory and conventional spectroscopy analysis, both of whichconsider the PES in a narrow range near the equilibrium structure only, areinappropriate. We will discuss this issue by taking X 3 Σ − FeCO case as an example.References[1] J. Lie and P.J. Dagdigian, J. Chem. Phys. 114 (2001) 2137. [2] T. Hirano et al, J.Mol. Spectrosc. 236 (2006) 234. [3] P.M. Sheridan and L.M. Ziurys, J. Chem. Phys.118 (2003) 6370. [4] T. Hirano et al, J. Mol. Spectrosc. 250 (2008) 33.

Contributed Lectures, F6 103The use of precise molecular spectroscopy for a search of m e/m pvariationsAlexander V. Lapinov 1 , Sergey A. Levshakov 2 , Mikhail G. Kozlov 3 , ChrisianHenkel 4 , Paolo Molaro 5 , Arturo Mignano 6 , Takeshi Sakai 7 , Jens-Uwe Grabow 8 ,Antonio Guarnieri 9 , Svetlana A. Lapinova 10 , German Yu. Golubiatnikov 1 , SergeyP. Belov 11Institute of Applied Physics of RAS, N.Novgorod, Russia, lapinov@appl.sci-nnov.ru;2Ioffe Physical - Technical Institute, St. Petersburg, Russia, lev.asto@mail.ioffe.ru;3Petersburg Nuclear Physics Institute, Gatchina, Russia, mgk@mf1309.spb.edu; 4 MaxPlanck Institute for Radio Astronomy, Bonn, Germany; chenkel@mpifr-bonn.mpg.de;5INAF - Astronomical Observatory of Trieste, Italy, molaro@oats.inaf.if; 6 INAF - Instituteof Radio Astronomy, Bologna, Italy, amignano@ira.inaf.it; 7 Institute of Astronomy, TheUniversity of Tokyo, Japan, sakai@ioa.s.u-tokyo.ac.jp; 8 Institute of Physical Chemistryand Electrochemistry, University of Hannover, Germany, jens-uwe.grabow@pci.unihannover.de;9 Technical Faculty of Christian Albrecht University of Kiel, Germany,ag@tf.uni-kiel.de; 10 Nizhny Novgorod State University, Russia, sl148@yandex.ruLapinov A.V.Levshakov S.A.Kozlov M.G.Henkel C.Molaro P.Mignano A.Sakai T.Grabow J.-U.Guarnieri A.Lapinova S.A.Golubiatnikov G.Belov S.P.We report critical analysis of our recent radio astronomical measurement 1,2 withMedicina-32m, Nobeyama-45m and Effelsberg-100m telescopes intended for a searchof m e/m p variation from narrow line observations of HC 3N and NH 3 in dark clouds incomparison with laboratory frequencies. Using FTMW spectrometer measurements in acold jet in the University of Hannover we confirm previously used laboratoryfrequencies for HC 3N and NH 3 and improved the line frequencies for H 13 CCCN,HC 13 CCN, HCC 13 CN and HCCC 15 N. A set of additional molecular spectra is improvedsignificantly with sub-Doppler spectrometer developed at the IAP of the RAS,N.Novgorod.References[1] S.A. Levshakov, A.V. Lapinov, C. Henkel, P. Molaro, D. Reimers, M.G. Kozlov,I.I. Agafonova, Astron. Astrophys., 524, A32, 2010.[2] S.A. Levshakov, P. Molaro, A.V. Lapinov, D. Reimers, C. Henkel, T. Sakai, Astron.Astrophys., 512, A44, 2010.

Contributed LecturesGSeptember 5, Wednesday, 14:30 – 16:00

106 Contributed Lectures, G1Chirality Recognition Study of Protonated Serine Dimer and Octamerby IRMPD Spectroscopy and DFT calculationsF. X. Sunahori 1 , G. Yang 2 , E. N. Kitova 1 , J. S. Klassen, 1 Y. Xu* 11 Department of Chemistry, University of Alberta, Edmonton, Canada T6G 2G2,2 Department of Chemistry, Northeast Normal University, Changchun 130024, Jilin,P.R.C.Serine is an amino acid which has been known to form “magic-number” ionic clusters,protonated serine octamer [Ser 8 + H] + in the gas phase upon electrospray ionization. Ithas been shown a that the serine octamer exhibits strong preference for homochirality.Although several papers have been devoted to reveal structural information of the [Ser 8+ H] + ion in the induced dissociation, ion mobility, H/D exchange studies and a fewpossible structures for the homochiral serine octamer have been proposed, no definiteconclusion has so far been drawn. At this conference in 2009, we reported on the studyof the protonated serine octamer and dimer as well as the chiral recognition in theseclusters using infrared multiphoton dissociation (IRMPD) spectroscopic techniquecoupled with a Fourier transform ion cyclotron (FTICR) mass spectrometer. Here wepresent our latest results on the search for the infrared signatures of chiral recognition inthe serine octamer and the dimer using a mixture of the deuterated 2,3,3-d 3-L-serine andnormal D-serine solution. Using the isotopic labeled species, we could isolate theheterochiral species and obtain their IRMPD spectra which can be directly comparedwith those of the homochiral species. As an aid to interpret the observed spectra,molecular structures and vibrational frequencies of both homochiral and heterochiraloctamer and dimer have been predicted by ab initio calculations. New insights into thehitherto undetermined structure of the serine octamer will be discussed.Sunahori F.X.Yang G.Kitova E.N.Klassen J.S.Xu Y.References[1] S. C. Nanita and R. G. Cooks, Angew. Chem. Int. Ed. 45 (554), 2006.

Contributed Lectures, G2 107Inversion tunneling and stereomutation in chiral C 6 H 4 FNHD andC 6 F 5 NHD from infrared spectroscopy and quasiadiabatic channelreaction path Hamiltonian calculations.Eduard Miloglyadov, Robert Prentner, Martin Quack, Georg SeyfangPhysical Chemistry, ETH Zurich, CH-8093 Zurich, Switzerland,miloglyadov@ir.phys.chem.ethz.chMiloglyadov E.Prentner R.Quack M.Seyfang G.The inversion of the NH 2 group in aniline over the plane of the phenyl ring is aprototypical example of tunneling dynamics. An early experiment led to a barrier for thetunneling process of about 450 cm -1 1 . The tunneling process through the barrier splitsthe ground state and also many vibrationally excited states into two tunnelingcomponents. We have previously studied tunneling by ISOS spectroscopy of aniline andaniline(NHD) in a supersonic jet demonstrating the inhibiting nature of the NHstretchingmode 2-5 . Here we report the spectra and assignments of the NH-stretchingstates up to the second overtone in the room temperature FTIR spectra and ISOS actionspectra of ortho-C 6H 4FNHD and C 6F 5NHD as well as the direct measurement of groundstate tunneling splittings in both molecules.We report also theoretical calculations where the dependence of the stereomutationprocess upon the excitation of other vibrational modes was approximately treated on thebasis of DFT calculations with B3LYP/6-31G** using the quasiadiabatic channelreaction path Hamiltonian (RPH) 5,6 and shows a strong mode selectivity. Thetheoretical results are in reasonable agreement with experiment.References[1] M. Quack, M. Stockburger, J. Mol. Spectrosc., 43, 87, 1972[2] B. Fehrensen, M. Hippler, M. Quack, Chem. Phys. Lett., 298, 320, 1998[3] E. Miloglyadov, A. Kulik, M. Quack and G. Seyfang (2010) SASP 2010,I. Milewski, A. Kendl, P. Scheier (eds), IUP, Innsbruck, 216[4] M. Hippler, E. Miloglyadov, M. Quack, G. Seyfang, in Handbook of HighResolution Spectroscopy, Vol. 2, p. 1069-1118, M. Quack and F. Merkt(eds), Wiley, Chichester, 2011[5] B. Fehrensen, D. Luckhaus, M. Quack, Z. Phys. Chem., 209, 1, 1999[6] B. Fehrensen, D. Luckhaus, M. Quack, Chem. Phys., 338, 90, 2007

108 Contributed Lectures, G3Observation of methane spin isomers during solid formation by absorptionspectroscopy at 2.3 micronsPeter Čermák 1, 4 , Patrice Cacciani 1 , Jean Cosléou 1 , Mohamed Khelkhal 1 , Juraj Hovorka 1, 4 ,Xavier Michaut 2 , Pascal Jeseck 2 , S. Coussan 3 , C. Pardanaud 3 , C. Martin 31PhLAM, UMR CNRS 8523, France, Patrice.Cacciani@univ-lille1.fr;2LPMAA, UMR 7092 CNRS France, Xavier.Michaut@upmc.fr;3LPIIM, UMR 6633 CNRS France, cedric.pardanaud@univ-provence.fr4DEP, Comenius University Bratislava, Slovakia, cermak@fmph.uniba.sk;As the Methane is the simplest hydrocarbon molecule having four half-integer spin hydrogen atomsat equivalent positions, its study presents an important part in the subject of nuclear spinconversion. It is well known that the ratio of methane spin isomers in the solid phase and in the gasphase is different [1]. Therefore in the frame of our GASOPSIN ANR project we decided to buildan experiment where we could observe the methane spin isomers in the presence of its solid phaseat very low temperatures. This was achieved by coupling the newly developed laser sourceVECSEL (Vertical External Surface Emitting Laser) [2] to an helium cooled Herriott cell [3]. Figure1 show an example of recorded signal observed after the injection of methane into cooled cell. Inthis work we present observations methane spin isomers ratios during this process.Cermak P.Cacciani P.Cosleau J.Khelkhal M.Hovorka J.Michaut X.Jeseck P.Coussan S.Pardanaud C.Martin C.Transmittance signalT+0sT+0.3sT+0.6sT+0.3sT+0.9s4299.6 4300.0 4300.4 T+2s4294 4296 4298 4300 4302 4304 4306Wavenumber [cm -1 ]Fig. 1: .Evolution of CH4 spectrum during its expansion in the cell cooled to 14K. The formation ofsolid methane in phase II as well as the disappearing of the gas phase is observed simultaneouslyin the 2 seconds interval after the introduction of the gas.References[1] T. Yamamoto et al J. Chem. Phys. 66, 2701 (1977); doi: 10.1063/1.434218[2] P. Cermak et al PTL IEEE 22, 1607 (2010); doi: 10.1109/LPT.2010.2075922[3] P. Cacciani et al JQSRT113, 1084 (2012); doi: 10.1016/j.jqsrt.2012.02.026

Contributed Lectures, G4 109Spontaneous Emission between ortho- and para-Levels ofWater Ion, H 2 O +Keiichi Tanaka 1,2 , Kensuke Harada 2 , Sinkoh Nanbu 3 , and Takeshi Oka 41 National Chiao Tung University, Taiwan, ktanaka@nctu.edu.tw; 2 Kyushu University,Japan, ktanaka@chem.kyushu-univ.jp; 3 Sophia University, Japan, 4 University ofChicago, USANuclear spin conversion interaction of the water ion, H 2 O + , has been studied to derivethe spontaneous emission lifetime between the ortho- and para-levels. The H 2 O + ion isa radical with 2 B 1 electronic ground state and the off-diagonal electron spin-nuclear spininteraction term, T ab (S a ∆I b + S b ∆I a ), connects ortho and para levels, because ∆I = I 1 –I 2 has nonvanishing matrix elements between I = 0 and 1. The mixing by this term withT ab = 72 MHz, predicted by an ab initio theory in MRD-CI/Bk level 1 , is many orders ofmagnitude larger than that for closed shell molecules because of the large magneticinteraction due to the unpaired electron.With the molecular constants reported by Mürtz et al. by FIR-LMR 2 , we searched orthoand para coupling channels below 1000 cm -1 with accidental near degeneracy betweenortho and para levels. For example, hyperfine components of the 4 2,2 (othro) and 3 3,0(para) levels mix by 1.2 x 10 -3 due to the near degeneracy (∆E = 0.4174 cm -1 ), and givethe ortho-para conversion lifetime of about 0.03 – 10 year for these levels. Due to thelarge dipole moment of H 2 O + , µ b = 2.37 D 3 , the water ion generated in the higherrotational states by the reaction of OH + + H 2 H 2 O + + H + ∆ relax within a fewminutes, to the lowest rotational levels, 1 0,1 (para ) and 0 0,0 (ortho), respectively. Themost significant lower lying 1 0,1 (para) and 1 1,1 (ortho) levels, on the contrary, mix onlyby 8.8 x 10 -5 because of their large separation (∆E =16.267 cm -1 ) to give thespontaneous emission lifetime from 1 0,1 (para) to 0 0,0 (ortho) of 520-5200 year.These results qualitatively help to understand the observed high ortho to para ratio of4.8 ± 0.5 toward Sgr B2 4 , but they are too slow to compete with the reaction by collisionunless the number of density of H 2 in the region is very low (n ~ 1 cm -3 ) or the radiativetemperature is very high (T >100K).Tanaka K.Harada K.Nanbu S.Oka T.Fig 1: Spontaneous emission between 1 01 (para) and 0 00 (ortho).References[1] Mol. Phys. 80,1485 (1993). [2] J. Chem. Phys. 109, 9744 (1998). [3] J. Chem.Phys. 91, 2818 (1989). [4] A&A. 521, L11 (2010).

110 Contributed Lectures, G5EUMETRISPEC: Traceability of spectral line dataVolker Ebert and the EUMETRISPEC-Team 1Physikalisch-Technische Bundesanstalt, Bundesalle 100,38116 Braunschweig, Germany, volker.ebert@ptb.de, www.eumetrispec.orgEbert V.Line-by-line data bases (LBLD) like HITRAN or GEISA are indispensable resourcesfor atmospheric monitoring, containing several million data sets that e.g. include molecularline strengths, broadening and line shift information for tens of molecular species.Combined with line-by-line codes LBLD allow for atmospheric absorption spectra to bemodeled and used to underpin global atmospheric monitoring based on satellites, balloons,air planes or ground based stations. Highly accurate spectral data is essential for aquantitative understanding of spectroscopic instrumentation or e.g. for atmospheric radiationtransport modeling. These LBLD put together in an impressive long-term effort,with great expertise from diverse sources have served the community well. But, inaccuraciesdue to a number of metrological issues often cause significant problems, due tolack of traceability information, limited comparability of retrieval algorithms or measurementconditions, e.g. incomplete or missing uncertainties of the measured gas pressure,gas temperature, effective absorption path length, path homogeneity or gas composition,including isotopic ratios. This often results in large errors in atmospheric sciences,climate modeling and data retrieval.The EUMETRISPEC project 1 , a joint metrology effort of the national metrology institutesof Denmark, Finland, France, the Netherlands, Slovakia, and Germany (in cooperationwith Radboud University), will address these issues by establishing an Europeanspectroscopy infrastructure enabling traceable measurements of spectral line data underwell controlled conditions at a central spectroscopic facility (CF). The CF - which willbe validated and traced back by means of high-resolution laser-based satellite facilitiesat the partners’ sites - will be used for the determination of accurate transition line dataof atmospheric key molecular species over a broad range of atmospheric conditions,including the determination of the temperature and pressure dependence of spectral linedata. By concentrating the metrological expertise of the JRP partners on a central facilityall measurands will be traced back to national standards, which will permit improvedaccuracy and comparability. The application and expansion of metrological codes willallow the stating of well-defined uncertainty ranges for all measured spectral parameters.The CF will be based on a modified high-resolution VIS to MIR Fourier-Transform spectrometer (FTS) with a spectral resolution in the 10 -3 cm -1 . It will becombined with standardized measurement protocols and made available for the atmosphericcommunity for user-driven determination of spectral data under tight metrologicalcontrol of the measurement conditions in order to maintain high data quality. Spectraldata from the CF will be made accessible by publication in refereed journals, submissionto HITRAN and/or GEISA databases and -in the long term- by generation of aparallel, HITRAN/GEISA-linked, metrological line data database that will contain onlyrobust metrological spectral data with complete uncertainty information. The facility isopen for cooperation with the user community and is dedicated to disseminating themeasured spectral data to the public.References[1] Informations about EUMETRISPEC-Team and -project see: www.eumetrispec.org

Contributed Lectures, G6 111High temperature infrared spectroscopy: Determination of collisionalbroadening coefficients of lines in the ν 4 band of CH 4Laurent Fissiaux, Jean-Claude Populaire, Muriel Lepère1 Laboratoire Lasers et Spectroscopies (LLS), Research centre in Physics of Matter andRadiation (PMR), University of Namur (FUNDP), Namur, Belgium,laurent.fissiaux@fundp.ac.beFissiaux L.Populaire J.-C.Lepere M.The determination of the infrared spectroscopic line parameters at high temperatures isparticularly important in remote sensing of high temperature sources such as flames,combustion processes 1 , exhaust plumes and stellar atmospheres 2 . For example, theknowledge of absorption coefficients of hydrocarbon gases at high temperatures isimportant for the in situ determination of the concentration of these gases in combustionsystems.In the present work, we measured the N 2 - and O 2 -broadening coefficients of absorptionlines in the ν 4 band of methane at four temperatures comprised between 350 and 575 K,using a tunable diode-laser spectrometer 3 . For each line under study, we recordedspectra at 4 pressures of N 2 or O 2 comprised between 10 and 55 mbar. The line profileswere individually fitted, at each pressure, with two line shape models: the Voigt profileand the Rautian and Sobel'man model which includes the Dicke narrowing. From thesefits, we obtained the collisional half-widths at each pressure and then determinedaccurately the N 2 - and O 2 -broadening coefficients at each temperature.The temperature dependence of these broadening coefficients were deduced from ourresults obtained at different temperatures. Finally, in the case of the CH 4 -N 2 mixture,our temperature dependence determined at high temperature is compared with the n-parameter published by Smith et al 4 .References[1] W. F. Lin, J.T. Wang, R.F. Savinell, J. Electrochem. Soc. 144, 1917-1923, 1997.[2] H. R. A. Jones, S. Viti, J. Tennyson, B. Barber, J.C. Pickering, R. Blackwell-Whtiehead, J-P. Champion, F. Allard, P. H. Hauschildt, U. G. Jurgensen, P.Ehrenfreund, E. Stachowska, H-G. Ludwig, Y. V. Pavlenko, Y. Lyubchik, R. L.Kurucz, in High Resolution Infrared Spectroscopy in Astronomy, edited by H.U. KŠufl,R. Siebenmorgen, and A. F. M. Moorwood (Springer, Berlin, 2005), p. 477-483.[3] L. Fissiaux, G. Blanquet, M. Lepère, J. Quant. Spectrosc. Radiat. Transfer 113,1233-1239, 2012.[4] M. A. H. Smith, C. P. Rinsland, V. Malathy Devi, D. Chris Benner, SpectrochimicaActa 48A, 1257-1272, 1992.

Poster sessionHSeptember 5, Wednesday, 16:30 – 18:30

114 Poster session, H1Computation of Collision-Induced Absorption by Simple MolecularComplexes, for Astrophysical ApplicationsMartin Abel 1 , Lothar Frommhold 2 , Xiaoping Li 3 , Katharine L.C. Hunt 41The University of Texas at Austin, USA, mabel@physics.utexas.edu; 2 The University ofTexas at Austin, USA, frommhold@mail.utexas.edu; 3 Michigan State University, USA,lix@msu.edu; 4 Michigan State University, USA, klch@chemistry.msu.eduAbel M.Frommhold L.Li X.Hunt K.L.C.The interaction-induced absorption by collisional pairs of H 2 molecules is an importantopacity source in the atmospheres of various types of planets and cool stars, such as latestars, low-mass stars, brown dwarfs, cool white dwarf stars, the ambers of the smaller,burnt out main sequence stars, exoplanets, etc., and therefore of special astronomicalinterest. 1 The emission spectra of cool white dwarf stars differ significantly in theinfrared from the expected blackbody spectra of their cores, which is largely due toabsorption by collisional H 2--H 2, H 2--He, and H 2--H complexes in the stellaratmospheres. Using quantum-chemical methods we compute the atmospheric absorptionfrom hundreds to thousands of kelvin. 2 Laboratory measurements of interaction-inducedabsorption spectra by H 2 pairs exist only at room temperature and below. We show thatour results reproduce these measurements closely, 3 so that our computational datapermit reliable modeling of stellar atmosphere opacities even for the highertemperatures. 4 First results for H 2--He complexes 5 have already been applied toastrophysical models 6 and have shown great improvements in these models.References[1] L. Frommhold, Collision-Induced Absorption in Gases, Cambridge University Press,Cambridge, New York, 1993 and 2006[2] X. Li, K. L.C. Hunt, F. Wang, M. Abel, and L. Frommhold, Collision-InducedInfrared Absorption by Molecular Hydrogen Pairs at Thousands of Kelvin, Int. J. ofSpect., vol. 2010, Article ID 371201, 11 pages, 2010. doi: 10.1155/2010/371201[3] M. Abel, L. Frommhold, X. Li, and K. L.C. Hunt, Collision-induced absorption byH 2 pairs: From hundreds to thousands of Kelvin, J. Phys. Chem. A, 115, 6805-6812,2011[4] L. Frommhold, M. Abel, F. Wang, M. Gustafsson, X. Li, and K. L. C. Hunt, Infraredatmospheric emission and absorption by simple molecular complexes, from firstprinciples, Mol. Phys. 108, 2265, 2010[5] M. Abel, L. Frommhold, X. Li, and K. L. C. Hunt, Infrared absorption by collisionalH 2--He complexes at temperatures up to 9000 K and frequencies from 0 to 20000 cm-1,J. Chem. Phys., 136, 044319, 2012[6] D. Saumon, M. S. Marley, M. Abel, L. Frommhold, and R. S. Freedman, New H 2collision-induced absorption and NH3 opacity and the spectra of the coolest browndwarfs, The Astrophysical Journal, 750, 74, 2012

Poster session, H2 115Radiative association of LiHe +Lucie Augustovičová 1 , Vladimír Špirko 2 , Wolfgang. P. Kraemer 3 , Pavel Soldán 41 Department of Chemical Physics and Optics, Faculty of Mathematics and Physics,Charles University in Prague, Ke Karlovu 3, CZ-12116 Prague 2, Czech Republic,augustovicova@karlov.mff.cuni.cz; 2 Center for Biomolecules and Complex MolecularSystems, Institute of Organic Chemistry and Biochemistry, Academy of Sciences of theCzech Republic, Flemingovo nám. 2, CZ-16010 Prague 6, Czech Republic,vladimir.spirko@marge.uochb.cas.cz; 3 Max-Planck-Institute of Astrophysics, Postfach1371, D-85741 Garching, Germany,wpk@mpa-garching.mpg.de; 4 Department ofChemical Physics and Optics, Faculty of Mathematics and Physics, Charles Universityin Prague, Ke Karlovu 3, CZ-12116 Prague 2, Czech Republic,pavel.soldan@mff.cuni.czAugustovicova L.Kraemer W.P.Spirko V.Soldan P.Spontaneous radiative association of the molecular ion LiHe+ is investigated includingthree electronic states X 1 ∑ + , A 1 ∑ + , and a 3 ∑ + . Cross sections for four processes ofradiative association X →X, A → A, A → X, and a → a are calculated as functions ofcollision energy. The corresponding rates of formation are derived as functions oftemperature. The A→X radiative association process exhibits the largest cross sectionsand rate coefficients because of the huge amount of the de-excitation energy from the Ato X state.References[1] L. Augustovičová, V. Špirko, W. P. Kraemer, P. Soldán, Chem. Phys. Lett. 531,5963, 2012

116 Poster session, H3Rotationally-resolved High-resolution Laser Spectroscopyof the B – X Electronic Transition of NO 3 RadicalKohei Tada 1 , Shunji Kasahara 2 , Masaaki Baba 3 , Takashi Ishiwata 4 , Eizi Hirota 51 Graduate School of Science, Kobe University, Japan,e-mail address : 101s219s@stu.kobe-u.ac.jp;2 Molecular Photoscience Research Center, Kobe University, Japan,e-mail address : kasha@kobe-u.ac.jp;3 Graduate School of Science, Kyoto University, Japan;4 Graduate School of Information Sciences, Hiroshima City University, Japan;5 The Graduate University for Advanced Studies, Japan.Tada K.Kasahara S.Baba M.Ishiwata T.Hirota E.The nitrate radical (NO 3 ) is known as an important intermediate in the night atmosphere,thus it has been studied both experimentally and theoretically by a lot of scientists asreviewed by Wayne et al. 1 Furthermore, NO 3 is one of the good models to understandintramolecular interactions such as the Jahn-Teller effect of nonlinear polyatomicradical species. The B 2 E’ – X 2 A 2 ’ transition of NO 3 is an optical allowed transition andobserved as an intense absorption band in the visible region. Especially, the 0 – 0 bandof the NO 3 B – X transition is the most intense absorption band around 15100 cm -1 .However the high-resolution fluorescence excitation spectra of this band have beenreported by Carter et al, 2 the rotational assignment was still remained because theobserved spectra were too complicated to be analyzed.In this study, the rotationally-resolved high-resolution fluorescence excitation spectra ofthe 0 – 0 band of the NO 3 B – X transition have been observed by crossing single-modelaser beam perpendicular to a collimated molecular beam. NO 3 was generated by thepyrolysis of N 2 O 5 : N 2 O 5 → NO 3 + NO 2 . The several vibronic bands of the NO 2 A 2 B 2 –X 2 A 1 transition around 15100 cm -1 were also observed and we found the NO 2 signalsare negligibly small compare to the NO 3 signals in the observed region. The typicallinewidth of NO 3 rotational lines was about 20 MHz. The absolute wavenumbers of therotational lines were calibrated in the accuracy of 0.0001 cm -1 by the simultaneousmeasurements of both Doppler-free saturation spectra of iodine molecules and thefringe patterns of the stabilized étalon. There are more than 2000 rotational lines of NO 3in the observed region : 15070 – 15145 cm -1 , and the rotational lines have less regularity.This complicated rotational structure suggests that the B (υ = 0) level strongly interactswith the other vibronic levels. We also observed the Zeeman effects of the observedrotational lines and found that several rotational lines show the same Zeeman patterns.This fact suggests that there are several vibronic bands in the observed region. Weassigned more than 200 rotational lines based on the observed Zeeman patterns and theground state combination differences from the reported molecular constants of the X (υ= 0) level. 3 The effective molecular constants of the B (υ = 0) level were determinedfrom the rotational assignment.References[1] R. P. Wayne, I. Barnes, P. Biggs, J. P. Burrows, C. E. Canosa-Mas, J. Hjorth, G. LeBras, G. K. Moortgat, D. Perner, G. Poulet, G. Restelli, and H. Sidebottom, Atmos.Environ. 25A, 1, 1991.[2] R. T. Carter, K. F. Schmidt, H. Bitto, and J. R. Huber, Chem. Phys. Lett., 257, 297,1996.[3] K. Kawaguchi, T. Ishiwata, E. Hirota, and I. Tanaka, Chem. Phys., 231, 193, 1998.

Poster session, H4 117Rapid capture of large amplitude motions in 2,6-difluorophenolDavid A. Dewald 1 , Michaela K. Jahn 1 , Dennis Wachsmuth 1 , Jens-Uwe Grabow 1 ,Suresh C. Mehrotra 21 Gottfried Wilhelm Leibniz Universität Hannover, Germany,david.dewald@pci.uni-hannover.de2 Dr. Babasaheb Ambedkar Marathwada University, IndiaDewald D.A.Jahn M.K.Wachsmuth D.Grabow J.-U.Mehrotra S.C.The rotational supersonic-jet Fourier transform microwave (FT-MW) spectra of thearomatic 2,6-difluorophenol (DFP) have been recorded and analyzed in the frequencyrange of 8-26 GHz. A new design of broadband FT-MW spectroscopy with inphase/quadrature-phase-modulationpassage-acquired-coherence technique (IMPACT)has been used to obtain the spectra rapidly at high-resolution, obsoleting subsequentmeasurements with a resonator spectrometer.The structural analysis shows that the H-atom of the hydroxyl-group is located in thebenzene plane forming an intramolecular hydrogen bond with one of the F-atoms. Dueto the tunneling motion of this H-atom between two the equivalent positions, a largepart of the rotational transitions are split into two signals being separated by ~17 MHz.The rotational constants, centrifugal distortion constants and the Coriolis couplingconstant have been determined.

118 Poster session, H5The Rotational Spectrum and Quantum Dynamics of the Ne-NO 2 Vander Waals ComplexG. Economides 1 , L. Dyer, B. J. Howard 21 Oxford University, UK, george.economides@spc.ox.ac.uk; 2 Oxford University, UK,brian.howard@chem.ox.ac.ukEconomides G.Dyer L.Howard B.J.The rotational spectrum of the Ne-NO 2 Van der Waals open shell complex is reported inthe frequency region 6−18 GHz. This was recorded using Fourier Transform microwavespectroscopy with a pulsed molecular beam in a supersonic jet expansion, with finalresolution of 5 kHz. An initial analysis of the spectrum was made using the structureobtained from high order ab initio calculations (MP4(SDQ) counterpoise-correctedoptimization calculations with the aug-cc-pv(D/T/Q)Z basis sets and extrapolating toCBS limit). The computational package used at this stage was Gaussian 03. Using theminimum energy geometry yield from these calculations and treating the complex as anasymmetric top, it was possible to assign 24 of the lines, corresponding to the K = 0 J =1←0, J = 2←1 and J = 3←2 transitions. However, attempting to analyse the rest of thespectrum it became clear that this model was inadequate to describe the system, aproblem not met in the complexes of NO 2 with heavier rare gases.Due to the weak nature of the bonding between the rare gas atom and the NO 2 , the latterexhibits large amplitude motion. In order to assign the rest of the observed transitions(K=±2), it was necessary to perform a quantum dynamical calculation. Thus, thecomplete counterpoise-corrected potential energy surface of the complex on its groundstate was calculated using the RCCSD(T) method and the aug-cc-pV(D/T)Z basis sets(extrapolated to CBS limit), varying the angles θ every 20° and the angle χ every 30°.The radial variable R, which is the distance between the Ne atom and the centre of massof NO 2 , was varied from 2.8 Ǻ to 3.8 Ǻ every 0.1 Ǻ. The computational package usedwas Gaussian 09. This potential was then fitted to both a global fit of all the variablesand to two functions distinguished by the Born-Oppenheimer Angular RadialSeparation. The fitting was performed by the use of MATLAB and MATHEMATICApackages. Two MATHEMATICA programs were written, one to perform the quantumdynamics and one to predict the fine and hyperfine splitting of the energy levels due tothe nuclear and electron spin angular momenta.The rotational constants, effective minimum geometry, binding energy, zero pointenergy, centrifugal constants as well as the hyperfine constants for the complex weredetermined and compared with those of similar species: Ar-NO 2 1 , Kr-NO 2 2 and Xe-NO 2 3 .References[1] R. J. Low, M. D. Brookes, C. J. Whitham, B. J. Howard, J. Chem. Phys. 105, 6756,1996[2] S. Blanco, C. J. Whitham, H. Quian, B. J. Howard, Phys. Chem. Chem. Phys., 2001,3, 3895 – 3900[3] C. J. Whitham, R. J. Low, B. J. Howard, Chem. Phys. Lett. 286 (1998) 408 − 414

Poster session, H6 119Fourier transform microwave IMPACT spectrometer for rotationalmeasurement of laser ablated moleculesDennis Wachsmuth, David A. Dewald, Michaela K. Jahn, Jens-Uwe Grabow1 Institut für Physikalische Chemie und Elektrochemie, Gottfried Wilhelm LeibnizUniversität Hannover, Germany, dennis.wachsmuth@pci.uni-hannover.deWachsmuth D.Dewald D.A.Jahn M.K.Grabow J.-U.Fourier transform microwave (FT-MW) spectroscopy using fast-passage techniques hasbecome the most interesting instrumental development 1 in rotational spectroscopy. Incomparison to the widely used narrow-band Fabry-Pérot resonator designs withsupersonic jet expansions perpendicular 2 and coaxial 3 to its axis, the advantages ofbroadband FT-MW spectroscopy are less high demands for precise precalculations andfaster measurements significantly reducing the lead time of the experiment andrecording time of the spectrum. Although these techniques cannot use high-Q resonatorsthe improvement in signal-to-noise ratio of broadband recordings within a given timecan be huge for polar molecules 4 . Nevertheless, with a linewidth of approx. 80 to120 kHz 1,5 the instrumental design lacks some accuracy.Our recently developed in-phase/quadrature-phase-modulation passage-acquiredcoherencetechnique (IMPACT) spectrometer provides sub-Doppler resolution with alinewidth (FWHM) of less than 10 kHz 6 covering a frequency range of 2.0 to 26.5 GHz,and therefore closes the gap between the resolution of traditional Balle-Flygare cavitydesigns and ultra-broadband designs. This improvement could be realized with a coaxialalignment of molecular beam and the microwave field comparable to the coaxiallyoriented beam-resonator-arrangement (COBRA) 3 .In combination with a pulsed laser-ablation source for simultaneous evaporation of upto two compounds with the fundamental as well as the second and third harmonics of apulsed Nd:YAG laser, a wide field of experiments on high-melting or instable becomesaccessible. Due to the high experimental repetition rate of 20 Hz, three differentablation wavelengths and the low material consumption this technique is applicable tomost inorganic and organic compounds. The supersonic jet expansion following theablation still results in only few populated rotational and vibrational states, hencemaking the obtained spectrum well interpretable.References[1] G. G. Brown, B. C. Dian, K. O. Douglass, S. M. Geyer, S. T. Shipman, B. H. Pate,Rev. Sci. Instrum. 79, 053103, 2008.[2] T. J. Balle, W. H. Flygare, Rev. Sci. Instrum. 52, 33, 1981.[3] J.-U. Grabow, W. Stahl, H. Dreizler, Rev. Sci. Instrum. 67, 4072, 1996.[4] J.-U. Grabow in Handbook of High-resolution Spectroscopies, (Eds.: M. Quack, F.Merkt), Wiley, Chichester, 2010, 787 f.[5] a) S. L. Stephens, W. Mizukami, D. P. Tew, N. R. Walker, A. C. Legon, J. Chem.Phys. 136, 064306, 2012b) J. L. Neill, S. T. Shipman, L. Alvarez-Valtierra, A. Lesarri, Z. Kisiel, B. H. Pate,Journal of Molecular Spectroscopy 269, 21, 2011.[6] J. K. Jahn, D. A. Dewald, D. Wachsmuth, J.-U. Grabow, S. C. Mehrotra, J. Mol.Spec., submitted.

120 Poster session, H7Laser-Induced Far-Infrared Stimulated Emission fromthe High Rydberg States of Nitric OxideH. Furukawa, K. Abe, M. Araki, and K. TsukiyamaGraduate School of Chemical Sciences and Technology, Tokyo University of Science,Japan, jb111708@ed.tus.ac.jpFurukawa H.Abe K.Araki M.Tsukiyama K.Laser-induced far-infrared stimulated emissions from the 9sσ ~ 14sσ, 8f ~ 14f and12pσπ ~ 14pσπ Rydberg states, having predissociation and/or autoionization, throughthe 3sσ A 2 Σ + state of Nitric Oxide (NO) were observed by using the optical-opticaldouble resonance excitation technique.The emissions around 69, 52 and 38 µm from the 12f (υ = 0) state were observed in thedispersed emission spectrum as shown in Fig.1 and were identified as the 12f → 11g →10f → 9g(0,0,0,0) cascade transitions. The observed emissions were not four-wavemixing but the stimulated emissions.The emissions around 40 and 60 µm for the 9sσ → 8pσ(0,0) and 10sσ → 9pσ(0,0)transitions were observed by the excitation at the predissociative 9sσ(υ = 0) and10sσ(υ = 0) Rydberg states, respectively. The emissions from the 8f and 9f states werealso observed by the excitations at the same states. The 8f ← 9sσ(0,0) and 9f ←10sσ(0,0) excitations, i.e. the (n-1)f ← nsσ excitation channels, by the sσ ↔ dσ mixingcould be expected. The analogous emissions and excitations in υ = 1 were produced bythe excitations at the autoionization Rydberg states.Since the emissions were observed in far-infrared and were obtained by the (n-1)f ←nsσ excitations, a type of the present emissions can be the stimulated emission inducedby a black-body radiation at a room temperature and the (n-1)f ← nsσ excitations can beproduced by absorption of the black-body radiation [1].12f → 11g(0,0)FIR Intensity(arb. unit)10f → 9g(0,0)11g → 10f(0,0)35 40 45 50 55 60 65 70 75 80FIR Emission Wavelengtn(µm)Fig. 1: The dispersed far-infrared emission from the 12f (υ = 0) Rydberg state. Theobserved three peaks were identified as the 12f → 11g → 10f → 9g cascade transitions.Reference[1] T. F. Gallagher, Rydberg Atoms, Cambridge Univercity Press, 1994

Poster session, H8 121Accurate theoretical rotation-vibration spectrum of H 2 CSIakov Polyak 1 , Andrey Yachmenev 2 , Walter Thiel 11 Max-Planck-Institut für Kohlenforschung, Germany, polyak@mpi-muelheim.mpg.de;2 Karlsruher Institut für Technologie, Germany, andrey.yachmenev@chemie.unikarlsruhe.dePolyak I.Yachmenev A.Thiel W.In the current work we present the variationally computed rotation-vibration spectrumof thioformaldehyde (H 2 CS), for which an experimental infrared high-resolution Fouriertransform study was reported by Flaud et al. in 2008. 1 We use the recently published 2accurate ab initio potential energy surface, constructed by pushing the accuracy to thelimit feasible today. The vibrational fundamental wavenumbers as well as 2υ 2 and υ 2 +υ 3term values of H 2 CS obtained from this surface agree with experiment to within 1 cm -1 .Having such a high-level fully ab initio potential surface is of particular importance forH 2 CS due to the shortage of high-resolution spectroscopic data, and hence the limitedpossibility to fit a calculated surface to experimental data. The rovibrational spectrum ofH 2 CS was calculated at T=300 K involving states with energies up to 5000 cm -1 androtational quantum numbers up to J = 20 with the use of the variational programTROVE. 3 The electric dipole moment surface was computed at the coupled cluster levelof theory with the use of an augmented correlation-consistent quadruple-zeta basis set inthe frozen-core approximation.References[1] J.-M. Flaud, W. J. Lafferty, A. Perrin, Y. S. Kim, H. Beckers, and H. Willner, J.Quant. Spectrosc. Radiat. Transf. 109, 995, 2008.[2] A. Yachmenev, S. N. Yurchenko, T. Ribeyre, and W. Thiel, J. Chem. Phys. 135,074302, 2011[3] S. N. Yurchenko, W. Thiel, and P. Jensen, J. Mol. Spectrosc. 245, 126, 2007

122 Poster session, H9High resolution spectroscopy and description of low-lying energylevels of B (1)1 Π state in RbCsInese Birzniece, Olga Docenko, Olga Nikolayeva, Maris Tamanis,and Ruvin FerberDepartment of Physics, University of Latvia, LV–1002 Riga, Latvia,Corresponding author: inese.birzniece@gmail.comDocenko O.Nikolayeva O.Tamanis M.Ferber R.Birzniece I.The low-lying vibrational levels of the B (1)1 Π state in RbCs were studied. The diode11 +laser induced B ( 1) Π → X Σ fluorescence spectra were recorded by high resolutionFourier-transform spectrometer Bruker IFS – 125HR at a resolution of 0.03 cm -1 . RbCsmolecules were produced in a linear heat-pipe filled with 10 g of rubidium (naturalisotope mixture) and 7 g of cesium at a temperature about 280 o C and were excited in11 +B (1) Π(v′, J ′)← X Σ ( v ′′ , J ′,J ′ ± 1) transition. The presence of argon buffer gas in theheat-pipe at pressure about 2 mbar yielded the appearance of rotation relaxation lines inthe spectra, thus enlarging the data set for the B (1)1 Π state. The laser frequency used inthe experiment varied from 13610 to 13860 cm -1 for the 730 nm diode and from 14063to 14223 cm -1 for the 705 nm diode. A photomultiplier (Hamamatsu R928) operating atroom temperature was mainly used as a detector, but in some cases it was replaced by asilicon or an InGaAs photodiode.In total, over 160 spectra have been recorded and processed. Systematical excited stateterm value data were obtained for vibrational levels v ′ ∈[0; 3]. The assignment ofrotational quantum number J ′ for excited state along with ground state vibrationalquantum number v ′′ was based on the accurate singlet ground state potential energycurve (PEC) 1 . Term values of the B (1)1 Π state were obtained by adding the observedtransition frequencies to a corresponding term value of the ground state. The uncertaintyof excited state term values is about 0.01 cm -1 .Due to the rotational relaxation data we were able to determine the Λ-doubling constant,as well as the rotational constant B ′ as dependent on J ′ for each v ′ ∈[0; 2]. ThevBv ′ values falling out from the smooth behavior indicated the presence of localperturbations, and the respective term values were excluded from the fit.For vibrational levels v ′ ∈[0; 2] a pointwise PEC was obtained, describing the nonperturbedor weakly perturbed f-levels with standard deviation 0.07 cm -1 . Suchdeviation is greater than the experimental accuracy and indicates the presence ofpronounced perturbations. The molecular constants for each vibrational level v ′ ∈[0; 2]were obtained in order to improve reproducing of energy of J ′.The support from ESF grant Nr. 2009/0223/1DP/1.1.1.2.0/09/APIA/VIAA/008 and theState Research Programme VPP No. 2010/10-4/VPP-2/1 is gratefully acknowledged.References[1] O.Docenko, M.Tamanis, R.Ferber, H.Knöckel, and E.TiemannPhys. Rev. A 83, 052519 (2011)

Poster session, H10 123Accurate determination of energy levels and dissociation threshold ofHOD by multiple resonance overtone spectroscopyOleg Aseev 1 , Maxim Koshelev , Dmitrii Makarov 2 , Nikolay Zobov 2 ,Oleg Boyarkine 11 Ecole Polytechnique Federale de Lausanne, Switzerland, oleg.aseev@epfl.ch,oleg.boyarkine@epfl.ch;2 Institute of Applied Physics of the RAS, Russia, Nizhny Novgorod,dmak@appl.sci-nnov.ru, koma@appl.sci-nnov.ru, zobov@appl.sci-nniv.ruPrecise modeling of molecular absorption spectra at any required temperature is one of themost important and challenging goals in theory of spectroscopy. Theoretical calculationsmust be validated by a comparison with experimental data.Aseev O.Koshelev M.Makarov D.Zobov N.Boyarkine O.During last few years we performed measurements of ro-vibrational states of H 2O in a wideenergy range of its electronic ground state up-to and above the dissociation limit usingdouble/triple-resonance spectroscopy 1,2 . Here we present an extension of our study to HOD.In comparison with H 2O this water isotopologue has no symmetry, what results in its richervibrational structure and a very specific phenomena of vibrational state bifurcation.Currently, the (1,0,7) vibrational state of HOD with band origin 3 at 25140.85 cm -1 is thehighest experimentally observed level for this molecule. Our multiple-resonance overtoneexcitation technique 4 affords measurements of ro-vibrational levels of HOD in much higherenergy region of 25300–41300 cm -1 , with the upper limit lying in the dissociationcontinuum. It also allows transitions from single, pre-selected ro-vibrational states, greatlyfacilitating rotational assignment of the accessed final states. The obtained data revealsignificant irregularities in the behavior of OH and OD oscillators in HOD species at highenergy.These changes are likely caused by bifurcation phenomena previously predictedtheoretically 5 .The dissociation limit, D 0, of the HDO → H + OD dissociation channel was measured bydirectly accessing dissociation continuum via triple overtone resonance excitation fromseveral different intermediate ro-vibrational states. The observed onset of dissociationcontinuum corresponds to the lowest O-H dissociation threshold in this molecule and itconsistently appears at total energy of HDO equal to 41240.0±0.3 cm -1 . This directlymeasured value is significantly lower and about 16 times more accurate (statistical errors)than the value of 41283±5 cm -1 , which was recently experimentally determined from twophotonVUV photo-dissociation of HOD 6 .Acknowledgments:We thank S&T CH-RU cooperation program and FNS (grant 200020-129649/1) forsupporting this work.References[1] P. Maksyutenko, et al., J. Chem. Phys. 2007, 126, 241101[2] M. Grechko, et al., J. Chem. Phys. 2009, 131, 221105.[3] P. Theulé, et al., J. Chem. Phys. 2005, 122, 124312[4] O. Boyarkin, et al., J. Chem. Phys. 1995, 103, 1985[5] F. Mauguiere, et al., J. Chem. Phys. A 2010, 114, 9836-9847[6] L. Cheng, et al., J. Chem. Phys. A 2011, 115, 1500-1507

124 Poster session, H11Structure, Ubbelohde effect, conformational equilibria and tunnelingdynamics of carboxylic acid bi-moleculesGang Feng, Qian Gou, Luca Evangelisti, Walther CaminatiDepartment of Chemistry, University of Bologna, Italy, gang.feng2@unibo.itFeng G.Gou Q.Evangelisti L.Caminati W.Carboxylic acids bi-molecules represent prototype system for investigation of hydrogenbond (HB) interaction and proton transfer. We studied several carboxylic acid bimoleculesin gas phase by using FTMW spectroscopy combine with theoreticalcalculations. As a part of the work, we present here the structure and Ubbelohde effectof acrylic acid (AA)-formic acid (FA), conformational equilibrium and tunnelingdynamics of difluoroacetic acid (DFA) - acrylic acid bi-molecule.Two configurations, cis and trans, of AA-FA have been observed. The rotationalspectra of normal species, 13 C isotopologues in natural abundance and deuteratedspecies were assigned. Thus the full frame structure of the two conformers was obtained.In order to quantify the Ubbelohde effect, we measured the rotational spectra of the 13 Cisotopologues of cis species with one acidic proton deuterated and both deuterated. Wefound that the distance of r(C10C1) increased 10 mÅ while two carboxylic hydrogenwere both deuterated, and increased 8 mÅ while the carboxylic hydrogen of FA wasdeuterated (See Fig. 1A for details).The bi-molecule of DFA-AA can adopt four conformations, with guache or trans DFAinteracting with cis or trans AA. We assigned the rotational spectra of all the fourconformers: TC, GC, TT and GT (see Fig. 1B). From the relative intensity measurement,we found that TC is the most stable conformer, GC, TT and GT has a free energy (ΔG)of 139(50), 516(50) and 523(50) cm -1 higher, respectively. Tunneling splittings havebeen observed for GC and GT conformer. This splitting was induced by the internalrotation of -CF 2 H group. The energy differences of the two tunneling states were foundto be 1.31(1) and 3.2(1) MHz for GC and GT conformer respectively.ABcistransGCGTTCTTFig. 1: Molecular sketch of the AA-FA (A) and DFA-AA (B) bi-molecule calculated withMP2/6-311++G (d, p) level theory.

Poster session, H12 125Informations on intermolecular interaction between water and othermolecules from the rotational spectra of the 17 O water complexesGang Feng, Walther Caminati, Luca Evangelisti, Qian GouDepartment of Chemistry, University of Bologna, Italy, gang.feng2@unibo.itFeng G.Caminati W.Evangelisti L.Gou Q.The hydrogen bonding of water with other molecules is a contemporary researchinterest and many studies were focused on this topic. However, how the water interactswith other molecules is still somewhat elusive. In order to reveal the structure, dynamicsand vibration in this kind of complexes, we studied several 17 O water adducts (Fig. 1).The 17 O nuclear spin (I = 5/2) generates quadruple interaction and the obtainedquadruple coupling constants are useful data for this purpose.The changes of the quadruple coupling constants with respect to the ab initio predictedvalue or with respect to the isolated water have been obtained for this purpose.Difluoromethane-Water Dioxane-Water Anisole-WaterFormic acid-WaterFormic acid-(Water) 2Fig. 1: 17 O water complexes have been studied.

126 Poster session, H13From succinic acid to succinic anhydride:Analysis of the rotational spectraMichaela K. Jahn 1 , K.P.Rajappan Nair 1 , Jens-Uwe Grabow 1 , Peter D. Godfrey 2 ,Don McNaughton 2 , Alberto Lesarri 3 , Patricia Écija 4 , Estibaliz Méndez 4 , FranciscoJ. Basterretxea 4 , Fernando Castaño 4 , Emilio J. Cocinero 4 , Natalja Vogt 5 , JürgenVogt 51 Gottfried-Wilhelm-Leibinz-Universität,Institut für Physikalische Chemie &Elektrochemie, Germany,michaela.jahn@pci.uni-hannover.de; 2 School of Chemistry,Monash University, Australia; 3 Universidad de Valladolid, Departamento de QuimicaFisica y Quimica Inorgánica, Spain, 4 Universidad del País Vasco, Departamento deQuimica Fisica, Spain, 5 Universität Ulm,Chemieinformationssysteme, GermanyHOOOOH-H 2 OOOOJahn M.K.Nair K.P.R.Grabow J.-U.Godfrey P.D.McNaughton D.Lesarri A.Ecija P.Mendez E.Basterretxea F.J.Castano F.Cocinero E.J.Vogt N.Vogt J.Succinic acid is an intermediate of the citric acid cycle and used for decades in the foodindustry as a flavour enhancer. Furthermore it has a strong potential as a future platformchemical 1 , which can be derived from renewable resources. Thus it represents a buildingblock for a large variety of chemicals that can be produced straight forward byconversion. The US Department of Energy 2 reports 2010 succinic acid as one of the Top10 bio-based products with research need. To get a better understanding of thisinteresting molecule it is necessary to investigate the chemical structure. This isachieved by supersonic-jet Fourier-transform microwave spectroscopy enhanced byfree-jet millimetre wave absorption spectroscopy in combination with quantumchemical methods. In the process of studying succinic acid, succinic anhydride was alsoencountered: Under experimental conditions the acid decomposes into thecorresponding anhydride, resulting in a very congested spectrum. Gas phase electrondiffraction structures have been obtained for both molecules 3,4 but rotational studieswere still missing. Just recently, we determined the semi-rigid rotor spectroscopic andspin-rotation interaction constants as well as a precise structural characterization forboth molecules via measuring all their isotopologs.References[1] I. Bechthold, K. Bretz, S. Kabasci, R. Kopitzky, A. Springer, Chem. Eng. Technol.31, 647, 2008[2] J. Bozell, G. Petersen, Green Chem. 12, 539, 2010.[3] N. Vogt, M. A. Abaev , A. N. Rykov, et al., J. Mol. Struct. 996, 120, 2011.[4]K. Brendau, M. Kolderup, H. M. Seip, Act. Chem. Scand. 27, 1101, 1973.

Poster session, H14 127Large amplitude motions – a combination of nitrogen inversiontunneling, internal rotation, and 14 N quadrupole coupling in themicrowave spectra of some aminesHa Vinh Lam Nguyen, Raphaela Kannengießer, Wolfgang StahlNguyen H.V.L.Kannengiesser R.Stahl W.Institut für Physikalische Chemie, RWTH Aachen University, Aachen, Germany,nguyen@pc.rwth-aachen.deProton tunnelling and internal rotation are two important classes of large amplitudemotions. Whereas internal rotation appears quite often in many molecules and wasstudied extensively, nitrogen inversion tunneling of secondary amines in the microwaveregion was found only in dimethyl amine and methyl ethyl amine so far, wheresplittings between the rotational lines of 2646.0 MHz 1 and 1981.0 MHz, 2 respectively,were observed.We investigated two further secondary amines with this interesting effect. In the case ofdiethyl amine, 3 CH 3CH 2NHCH 2CH 3, a barrier to inversion of 18.31 kJ/mol wasdetermined from the separation between the lowest symmetric and anti-symmetricinversion energy level of E = 760.77062(20) MHz. As an improvement to the previouswork on dimethyl amine and methyl ethyl amine, the inversion splittings of diethylamine were described with molecular parameters using the program spfit/spcat byPickett instead of reporting the splitting of each single rotational transition. For the firsttime the complete 14 N quadrupole tensor could be determined from a pertubation of thequadrupole hyperfine structure due to a near degeneracy of two energy levels withoutany isotopic substitution. Splittings in the order of 20 kHz due to internal rotation of thetwo equivalent methyl groups could be resolved, yielding a barrier to internal rotation of1050 cm -1 .In the case of tert-butyl methyl amine, an extremely near prolate top (κ = –0.994), wefound a splitting of about 1.4 GHz (E = 698.903(99) MHz) of all c-type transitions dueto nitrogen inversion tunneling. The splittings between Q-branch transitions are verysmall due to the extremely near prolate top character and therefore they overlap with the14 N hyperfine structures. Each line appears as a narrow doublet due to internal rotationof the methyl group. In this case, ab initio calculation using the method of Bailey 4turned out to be helpful for the assignment of the hyperfine structure.Within the amine family we also studied triethyl amine (CH 3CH 2) 3N. 5 We assigned theonly one chiral conformer under molecular beam conditions which is an oblate top andhas a propeller-like structure, where all ethyl groups are tilted out of the molecular plane.Two 13 C isotopologues were assigned in their natural abundance.References[1] J.E. Wollrab, V.W. Laurie, J. Chem. Phys. 48, 5058, 1968.[2] R.E. Penn, J.E. Boggs, J. Mol. Spectrosc. 47, 340, 1973.[3] H.V.L. Nguyen and W. Stahl, J. Chem. Phys. 135, 024310, 2011.[4] W.C. Bailey, Chem. Phys. 252, 57, 2000.[5] H.V.L. Nguyen, R. Kannengießer, W. Stahl, Phys. Chem. Chem. Phys. 2012,submitted.

128 Poster session, H15On the “Expanded Local Mode” Approach Applied to the MethaneMolecule: CH 3 D/CHD 3 Isotopic SpeciesAnna L. Fomchenko 1,2 , Oleg N. Ulenikov 3 , Elena S. Bekhtereva 3 , Claude Leroy 2Fomchenko A.L.Ulenikov O.N.Bekhtereva E.S.Leroy C.1 Tomsk State University, Physics Department, 634050, Tomsk, Russia,fomchenko@phys.tsu.ru; 2 Laboratoire Interdisciplinaire Carnot de Bourgogne UMRCNRS 6303, Université de Bourgogne, B.P. 47870, 21078 Dijon Cedex, France,claude.leroy@u-bourgogne.fr; 3 Physical Chemistry Laboratory, ETH-Zürich, CH-8093,Zürich, Switzerland, ulenikov@mail.ruEarlier derived 1,2 for the XY 2 (C 2v ) and XY 3 (C 3v ) molecules "expanded local modemodel" is applied to the methane-type, XH 4 , molecule. On the basis of speciallyobtained value of the ambiguity parameter, sinγ, simple values of all transformationcoefficients, l Nαλ , are obtained for the CH 4 molecule. It gives us possibility, on the onehand,• to derive simple relations between different spectroscopic parameters (harmonicfrequencies, anharmonic parameters and vibrational tetrahedral coefficients,rotational-vibrational and rotational tetrahedral coefficients) of the CH 4 molecule,and, on the other hand,• on the basis of the general isotopic substitution theory 3 to obtain very simple valuesof transformation l’ Nαλ coefficients for the CH 3 D/CHD 3 species of the methanemolecule. On that basis, numerous isotopic relations between different spectroscopicparameters of the mother, CH 4 , and deuterated, CH 3 D/CHD 3 , species are derived.Comparison of the derived relations with the experimental values of spectroscopicparameters shows more than satisfactory correlation between the results.References[1] O. N. Ulenikov, R. N. Tolchenov, and Zhu Qing-Shi, Spectrochim. Acta A 52,1829 – 1841, 1996[2] O. N. Ulenikov, R. N. Tolchenov, and Zhu Qing-Shi, Spectrochim. Acta A 53,845 – 853, 1997[3] A. D. Bykov, Yu. S. Makushkin, and O. N. Ulenikov, J. Molec. Spectrosc. 85,462 – 479, 1981

Poster session, H16 129ExoMol Molecular Line Lists for Astrophysical Applications:A Theoretical Line List for Aluminum OxideAndrei Patrascu, Sergei N. Yurchenko, Jonathan TennysonUniversity College London, Dept of Physics and Astronomy, Gower Street, LondonWC1E 6BT, UKPatrascu A.Yurchenko S.N.Tennyson J.ExoMol (www.exomol.com) is an ERC project aiming to systematically provide linelists which can be used for spectral characterisation and simulation of astrophysicalenvironments such as exoplanets, brown dwarfs, cool stars and sunspots 1 . The listExoMol molecules include diatomics (e.g., C 2 , O 2 , AlO, NiH, MgH, CrH), triatomics(e.g., H 2 S, C 3 , SO 2 ), tetratomics (e.g., PH 3 , HOOH, H 2 CO) and a few larger molecules(most notably CH 4 and HNO 3 ) which currently lack a comprehensive spectroscopicdescription.We report progress on a new theoretical line list for Aluminium Oxide. The ro-vibronicenergy levels of AlO are determined by solving variationally a Schrödinger equation fora system of coupled electronic states X 2 Σ + , B 2 Σ + and A 2 Π using an in-house FORTRANcode; the couplings between the curves are due to interactions between electronic orbitaland electronic spin angular momenta. The ab initio potential energy and couplingcurves were obtained using the Multi-Configuration-Self-Consistent-Field (MCSCF)and Internally-Contracted Multi-Reference-Configuration-Interaction with Davidsoncorrection (IC-MRCI+Q) methods in conjunction with the basis sets of the (up to) the6-ζ quality. The effects of the basis set truncation error, choice of the complete activespace, core-correlation and relativistic corrections as well as sensitivity of angularmomentum coupling curves with respect to the electron correlation level used werecarefully analysed. The quality of the ab initio methods used for the electronic structurecalculations can be assessed by comparing the theoretical ro-vibronic energies to theexperimental data available in the literature, which are also used to semi-empiricallyrefine the potential energy curves and different couplings.This work is supported by ERC Advanced Investigator Project 267219.References[1] J. Tennyson and S. N. Yurchenko, MNRAS (2012), in press; arXiv:1204.0124

130 Poster session, H17Hyperfine splittings in CH 3 F induced by the Stark effectJindřich Koubek, Patrik Kania, Štěpán UrbanInstitute of Chemical Technology, Prague, Czech Republic, jindrich.koubek@vscht.czCH 3 F Stark transitions of the pure rotational line J: 1→2, K: 1→1 with largest Starkshift (M: −1→ −1 and M: 1→ 1 for parallel set-up, M: −1→ 0 and M: 1→ 0 fororthogonal set-up) were measured in an absorption free path cell using frequencymodulation, at pressure of 7 μbar and under electric field intensity ranging from cca 10to 1100 V/cm. Since the experiment is Doppler limited, no spin-rotational splitting dueto the hydrogen or fluorine nuclei was observed in pure rotational lines and wasexpected to appear neither in the selected Stark lines that serve in calibration of Starkinstruments. Nevertheless the measured spectrum features a splitting in these Starkcomponents, a splitting that linearily increases with electric field intensity. Analysisfollowing articles by Marshall, Wofsy, Muenter and Klemperer 1-2 is in progress.a.u.a.u.0.00004abcdKoubek J.Kania P.Urban S.0.000020.000020.000000.00000-0.00002-0.00002-0.00004f [MHz]101780 101790 101800 101980 101990 102290 102300 102310 102490 1025000.000008a.u.0.000004ef0.000000-0.000004f [MHz]101605 101610 101615 101620 101625 102660 102665 102670 102675 102680Fig.: Hyperfine splittings in CH 3 F J:1→2, K:1→1 Stark transitions M: −1→ −1 (a, b),M: 1→ 1 (c, d), M: −1→ 0 (e) and M: 1→ 0 (f, operational upper frequency limit of theSchottky diod detector causes lower SNR) under external electric field intensity of cca500 V/cm (b, c) and 1100 V/cm (a, d, e, f).AcknowledgmentsThe work was supported through the Grant Agency of the Czech Academy of Sciences(grants P206/10/2182, P206/10/P481), and through the centralized project C70 of theMinistry of Education,Youth and Sports of the Czech Republic.References[1] M. D. Marshall, J. S. Muenter, J. Mol. Spectrosc. 83, 279, 1980[2] S. C. Wofsy, J. S. Muenter, W. Klemperer, J. Chem. Phys. 55, 2014, 1971

Poster session, H18 131Microwave spectra and molecular geometry of the fluoroformyloxylradical isotopologuesJan Koucký 1 , Patrik Kania 1 , Tereza Uhlíková 1 , Helmut Beckers 2 , Helge Willner 2 ,and Štěpán Urban 11 Institute of Chemical Technology, Prague, Faculty of Chemical Engineering,Department of Analytical Chemistry, Technická 5, 166 28, Prague 6, Czech Republicjan.koucky@vscht.cz2 Bergische Universität Wuppertal, FB C, Anorganische Chemie, Gaußstr. 20, 42119,Wuppertal, GermanyKoucky J.Kania P.Urban S.Uhlíková T.Beckers H.Willner H.The rotational spectra of the free FC 16 O 18 O· radical measured at the Prague millimetrewavespectrometer are presented in this study. A set of rotational constants, centrifugaldistortion constants, fine and hyperfine interaction constants including some offdiagonalparameters were calculated from the measured 187 rotational transitionsobserved in the frequency range 160-177 GHz and 256-269 GHz. Together with thepreviously obtained results 1,2 the “substitution” molecular geometry of the radical wasevaluated (bond lengths FC and CO are 1.31 Å and 1.24 Å respectively, FCO angle120.1°). With the help of ab initio calculations, the mutual ratios of the parameters ofthe corresponding radical isotopologues experimental and theoretical data werecalculated. Furthermore the derivation of the “semi-empirical” equilibrium geometrybased on the mentioned mutual ratios was carried out.The measurements and assignments of the FC 16 O 18 O· radical transitions and theexperimental fluoroformyloxyl radical geometry derivation have been performed for thevery first time.References[1] L. Kolesniková, J. Varga, H. Beckers, M. Šimečková, Z. Zelinger, L. NováStříteská, P. Kania, H. Willner, and Š. Urban, J. Chem. Phys. 128, 224302 (2008).[2] J. Koucký, L. Kolesniková, T. Uhlíková, J. Varga, P. Kania H. Beckers, H. Willner,and Š. Urban, J. Chem. Phys. 136, 094309 (2012).

132 Poster session, H19The first rotational study of SNPJan Koucký 1 , Patrik Kania 1 , Tereza Uhlíková 1 , Xiaoqing Zeng 2 , Helmut Beckers 2 ,Helge Willner 2 , and Štěpán Urban 11 Institute of Chemical Technology, Prague, Faculty of Chemical Engineering,Department of Analytical Chemistry, Technická 5, 166 28, Prague 6, Czech Republickouckyj@vscht.cz, kaniap@vscht.cz, urbans@vscht.cz, uhlikovt@vscht.cz2 Bergische Universität Wuppertal, FB C, Mathematik und NaturwissenschaftenFachgruppe Chemie, Gaußstr. 20, 42097, Wuppertal, Germanyzeng@uni-wuppertal.deKoucky L.Kania P.Urban S.Uhlíková T.Beckers H.Willner H.Zeng X.The recent direct observation of the diatomic PN in the supergiant star VY CMasuggests the existence of more phosphorus molecules in the presence of oxygen orsulphur atoms 1 . Here, we report the first gas phase study of a linear triatomic specieSNP. This compound was prepared by a low-pressure pyrolysis 2,3 of SP(N 3 ) 3 at about1000°C.SP(N 3 ) 3 → SNP + 4 N 2The continuous flow was used during the whole measurement with the total pressurekept at about 15 µbar. The predictions of transition line frequencies were carried outwith the help of CCSD(T) calculations. The basis set of the molecular parameters wasdetermined by the SPFIT program. The measurements of the rotational spectra, the lineassignments as well as the molecular parameters derivation of the SNP molecule wereperformed for the first time.References[1] L. M. Ziurys, S. N. Milam, A. J. Apponi, N. J. Woolf, Nature 2007, 447, 1094-1097.[2] X. Zeng, H. Beckers, H. Willner, and J. S. Francisco, Angew. Chem. Int. Ed. 2012,51, 3334-3339[3] X. Zeng, E. Bernhardt, H. Beckers, and H. Willner, Inorg. Chem. 2011, 50, 11235-11241

Poster session, H20 133Study of Molecular Transitions of Rb and Cs Dimmers in StrongMagnetic Fields up to 7 kGY. Pashayan-Leroy 1 , C. Leroy 1 , G. Hakhumyan 1,2 , D. Sarkisyan 21 Laboratoire Interdisciplinaire Carnot Bourgogne UMR CNRS 6303 Université deBourgogne Dijon, 21078, France, yevgenya.pashayan-leroy@u-bourgogne.fr; 2 Institutefor Physical Research, NAS of Armenia, Ashtarak, 0203, ArmeniaPashayan-Leroy Y.Leroy C.Hakhumyan G.Sarkisyan D.A simple and efficient scheme based on one-dimensional nanometric-thin cells filledwith Rb and strong permanent ring magnets allowing of direct observation of thehyperfine Paschen–Back (HPB) regime on D 1 line in the range of 5-7 kG has beenreported recently 1 . For such large magnetic fields the eigenstates of the Hamiltonian aredescribed in the uncoupled basis of J (electron total angular momentum) and I (nuclearmagnetic momentum) projections (m J ;m I ). In particular, for σ + laser excitation, theslopes of B-field dependence of the frequency shifts for all 1-10 individual transitions of85 Rb and 87 Rb D 1 line are the same and equal to 1.86 MHz⁄G (see Fig.1).abFig. 1: a ) Magnetic field dependence of frequency shifts for transition components labeled 4 - 9 ( 85 Rb) and 1 - 3,10 ( 87 Rb, in the inset). Solid lines: theory; symbols: experiment. b) diagram of 85 Rb (I = 5/2) and 87 Rb (I = 3/2)transitions for + laser excitation in HPB regime. The selection rules: m J = +1; m I = 0.The use of thin cells allows of applying permanent magnets facilitating significantly thecreation of strong magnetic fields. In thin sealed-off high temperature sapphire cells (ofthickness L = 0.05-1 mm) filled with Rb or Cs and heated up to the temperature 200-300C (the smaller the thickness the higher the needed temperature), Rb 2 and Cs 2 dimmersare created. That's why it is important to clarify the optimum between the cell minimalthickness L and needed temperature to achieve large (detectable) absorption. The studyof dimmer transitions behavior in strong magnetic fields (5-7 kG) will be realized withthe help of strong permanent magnets using dimmer transmission spectra. Largesplitting and frequency shifts are expected for large values of quantum rotationalnumber J (J ~ 100).The research reported has received funding from the European Union FP7/2007-2013under grant agreement n° 205025-IPERA. Research conducted in the scope of theInternational Associated Laboratory (France-CNRS & SCS-Armenia) IRMAS.References[1] A. Sargsyan, G. Hakhumyan, C. Leroy, Y. Pashayan-Leroy, A. Papoyan, D.Sarkisyan, Opt. Lett. 37, 1379, 2012

134 Poster session, H21High Resolution infrared and Raman Spectroscopy of 192 OsO 4Maud Louviot 1 , Vincent Boudon 1 , Laurent Manceron 2 , Dionisio Bermejo 3 , Raúl Z.Martínez 31 Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303 CNRS-Université deBourgogne, 9 Avenue Alain Savary, BP 47870, F-21078 Dijon Cedex, France,Vincent.Boudon@u-bourgogne.fr; 2 Laboratoire de Dynamique, Interactions etRéactivité, CNRS UMR 7075, 4 Place Jussieu, F-75252 Paris Cedex, France,laurent.manceron@synchrotron-soleil.fr; 3 Instituto de Estructura de la Materia, CSIC,Serrano 123, 28006 Madrid, Spain, dbermejo@iem.cfmac.csic.esLouviot M.Boudon V.Manceron L.Bermejo D.Martinez R.Z.The 192 OsO 4 tetrahedral molecule was synthesized in order to perform monoisotopicinfrared spectra of the ν 3 stretching band and the ν 2 /ν 4 bending dyad. Those spectrawere obtained at the SOLEIL synchrotron while a stimulated Raman spectrum of the ν 1band (natural abundance) was recorded at the Instituto de Estructura de la Materia. Lineassignments and analysis were performed thanks to the SPVIEW and XTDS softwares 1in Dijon.The first aim was to complete our previous study 2 on the ν 1 /ν 3 stretching dyad infraredspectrum obtained from a natural abundance sample. Moreover, the ν 2 /ν 4 region hasnever been analysed before because it lies in the far infrared region. Its huge line densitymakes its assignments and analysis particularly difficult. In this case we could obtain apreliminary but satisfying analysis.The study of both dyads allows us to estimate the Os-O bond length value atequilibrium based on Hamiltonian parameters. This result could serve as a benchmarkfor quantum chemistry calculations for molecules containing heavy transition metalelements.Fig. 1: Part of the P branch of the ν 3 band of 192 OsO 4 , compared to simulation.References[1] V. Boudon, J.P. Champion, T. Gabard, M. Loëte, F. Michelot, G. Pierre, M. Rotger,Ch. Wenger, M. Rey, J Mol. Spectrosc. 228, 620–634, 2004[2] M. Louviot, V. Boudon, L. Manceron, P. Roy, D. Balcon, J. Quant. Spectrosc.Radiat. Transfer. 113, 119–127, 2012

Poster session, H22 135The Infrared Spectrum of 13 C 2 H 2 : Bending States up to v 4 + v 5 = 4Michel Herman 1 , Luciano Fusina 2 , Gianfranco Di Lonardo 2 , Adriana Predoi-Cross 31 Service de Chimie quantique et Photophysique, Université Libre de Bruxelles(U.L.B.), Belgium, mherman@ulb.ac.be.it;2 Dipartimento di Chimica Fisica e Inorganica, Università di Bologna, Italy,luciano.fusina@unibo.it, gianfranco.dilonardo@unibo.it3 Department of Physics and Astronomy, University of Lethbridge, Canada,adriana.predoicross@gmail.comHerman M.Fusina L.Di Lonardo G.Predoi-Cross A.The vibration rotation spectra of 13 C substituted acetylene, 13 C 2H 2, have been recordedin the region between 60 and 2700 cm −1 with an effective resolution ranging from 0.001to 0.006 cm −1 . In the FIR range, from 60 to 250 cm −1 , the Canadian Light Sourcesynchrotron facility was used (resolution = 0.001 cm −1 ). Between 400 and 800cm −1 the modified BOMEM FTIR instrument present in Ottawa was used (resolution =0.002 – 0.003 cm −1 ) . The spectra above 1000 cm -1 were recorded in Bologna at aresolution of 0.004 – 0.006 cm −1 . A total of about 9500 rovibrational transitions havebeen assigned to 101 bands involving the bending states up to v t = v 4 + v 5 = 4, allowingthe characterization of the ground state and of 33 vibrationally excited states. All thebands involving states up to v t = 3 have been analyzed simultaneously by adopting amodel Hamiltonian which takes into account the vibration and rotation l-typeresonances. The derived spectroscopic parameters reproduce the transitionwavenumbers with a RMS value of the order of the experimental uncertainty. Using thesame model larger discrepancies between observed and calculated values have beenobtained for transitions involving states with v t = 4. These could be satisfactorilyreproduced only adopting, in addition to the previously determined parameters whichwere constrained in the analysis, a set of effective constants for each vibrationalmanifold.

136 Poster session, H23Spectroscopy of (C 2 D 2 ) 2 , (C 2 D 2 ) 3 , C 2 D 2 -He, and C 2 D 2 -NeMojtaba Rezaei 1 , J. Norooz Oliaee 1 , N. Moazzen-Ahmadi 1 , A.R.W. McKellar 21 Department of Physics and Astronomy, University of Calgary, Calgary, AB T2N 1N4,Canada, ahmadi@phys.ucalagary.ca; 2 National Research Council of Canada, Ottawa,ON K1A 0R6, Canada, robert.mckellar@nrc-cnrc.gc.caSpectra of acetylene-containing complexes are studied in the C 2D 2 ν 3 fundamental bandregion (≈2440 cm -1 ) using a tunable infrared diode laser to probe a pulsed supersonicslit jet expansion. Extending our previous work 1 on (C 2D 2) 2, four new perpendicularsubbands are observed, enabling the first direct determination of the A rotationalconstant for an acetylene dimer. This parameter turns out to be significantly larger thanthe previous indirect value based on microwave spectra. 2 The parallel band of (C 2D 2) 2 islocated, but found to be highly perturbed. The trimers (C 2D 2) 3, (C 2D 2) 2 – C 2H 2, andC 2 D 2 – (C 2 H 2 ) 2 are observed spectroscopically for the first time (see Fig. 1).Rezaei M.Norooz OliaeeMoazzen-Ahmadi N.McKellar A.R.W.observedsimulatedsumC 2 D 2 - (C 2 H 2 ) 2(C 2 D 2 ) 2 - C 2 H 2(C 2 D 2 ) 32423.5 2424.0 2424.5 2425.0Wavenumber / cm -1Fig. 1: Observed and simulated (using PGopher) spectra of acetylene trimers obtainedusing a mixture of C 2D 2 and C 2H 2.Rotational assignments of the He – C 2D 2 complex are made with the help of an ab initiointermolecular potential 3 and fitted using a simple Coriolis model. There are noprevious published experimental spectra for helium – acetylene, probably because thiscomplex is close to the free rotor limit, causing most transitions to pile up in a narrowspectral region. Ne – C 2 D 2 also poses assignment challenges, but Ar – C 2 D 2 behavesmore or less like a conventional asymmetric rotor molecule.References[1] C. Lauzin, N. Moazzen-Ahmadi, and A.R.W. McKellar, J. Mol. Spectrosc. 269, 124,2011.[2] K. Matsumura, F.J. Lovas, and R.D. Suenram, J. Mol. Spectrosc. 150, 576, 1991.[3] R. Munteanu and B. Fernández, J. Chem. Phys. 123, 014309, 2005.

Poster session, H24 137Analysis of the ν 1 + ν 4 combination band of NO 3Takashi Ishiwata 1 , Natsuko Shimizu 2 , Ryuji Fujimori 2 , Kentarou Kawaguchi 2 , EiziHirota 3 , and Ikuzo Tanaka 41 Hiroshima City University, Japan, ishiwata@hiroshima-cu.ac.jp; 2 Okayama University,Japan; 3 Graduate University for Advanced Studies, Japan; 4 Tokyo Institute ofTechnology, JapanIshiwata T.Shimizu N.Fujimori F.Kawaguchi K.Hirota E.Tanaka T.Nitrate radical (NO 3 ) is one of the chemical intermediates which play important roles inchemical transformation in the Earth’s atmosphere. Apart from the problems inatmospheric chemistry, recent interest concerns with the vibronic structure of the 2 A 2 ’ground state studied from both of the experimental and theoretical sides.We have observed the infrared spectrum of NO 3 in the 1400 cm -1 region using a highresolution FT-IR spectrometer. Two 2 E’- 2 A 2 ’bands were identified for two isotopomersof NO 3 ( 14 NO 3 and 15 NO 3 ). The rotational analyses indicated these bands had the lowerstate in common, which coincided with the ground state of D 3h symmetry. One was theband reported in 1985 as the ν 3 (e’) band 1 , and reanalyzed in 1990 2 . The other was theband observed at 1413 cm -1 for 14 NO 3 and 1407 cm -1 for 15 NO 3 and assigned as thetransition to the ν 1 +ν 4 (e’) state. The spectra were free from perturbation and wereanalyzed by using a Hamiltonian appropriate for the states of vibronic E’ symmetry ofplanar D 3h molecules including spin-rotation and spin-orbit interactions. The l-typedoubling, spin-orbit, and Coriolis coupling constants which characterize the degeneratevibrational states were consistent with each other in two isotopomers, but they weresubstantially different from other 2 E’ vibronic states except for the ν 4 (e’) state reportedrecently 3 .References[1] T. Ishiwata, I. Tanaka, K. Kawaguchi, and E. Hirota, J. Chem. Phys. 82, 2196, 1985.[2] K. Kawaguchi, E. Hirota, T. Ishiwata, and I. Tanaka, J. Chem. Phys. 93, 951, 1990.[3] K. Kawaguchi, N. Shimizu, R. Fujimori, J. Tang, T. Ishiwata, and I. Tanaka, J. Mol.Spectrosc. 268, 85 2011.

138 Poster session, H25New investigation on THz spectra of OH, SH and SO radicalsMarie-Aline Martin-Drumel 1,2 , Sophie Eliet 3 , Olivier Pirali 1,2 , Mickael Guinet 3 ,Francis Hindle 3 , Gaël Mouret 3 , Arnaud Cuisset 31 SOLEIL Synchrotron, AILES beamline, France, marie-aline.martin@synchrotronsoleil.fr;2 Institut des Sciences Moléculaires d’Orsay, CNRS, Université Paris XI,France; 3 Laboratoire de Physico-Chimie de l’Atmosphère, EA 4493, Université duLittoral Côte d’Opale, France, arnaud.cuisset@univ-littoral.fr;Pure rotational transitions of OH and SH radicals have been recorded in the THzspectral range using synchrotron-based FIR and cw-THz techniques. Radicals wereproduced in discharges of flowing H 2 O and H 2 S respectively. 1,2 Line lists on theseradicals have been completed in the three lowest vibrational states for OH and in thetwo lowest for SH. Furthermore, the hyperfine structure has been observed atfrequencies higher than 1 THz for both radicals.On the FT-FIR spectrum of SH, 99 new rotational transitions of SO radical have beenobserved in its vibrational ground state. Among them, 22 lines belong to the HIFIspectral windows.Martin-Drumel M.-A.Eliet S.Pirali O.Guinet M.Hindle F.Mouret G.Cuisset A.A global fit has been made for each of these radicals with the SPFIT/SPCAT programs 3providing the best set of molecular parameters for v=0, 1 and 2 for OH, v=0 and 1 forSH and v=0 for SO.Fig. 1: R 1f (1.5) pure rotational transition of the OH radical recorded usingsynchrotron-based FIR and cw-THz techniques showing resolved hyperfine structureReferences[1] S. Eliet, M. A. Martin-Drumel, M. Guinet, F. Hindle, G. Mouret, R. Bocquet, A.Cuisset, J. Mol. Struct. 1006, 13, 2011[2] M. A. Martin-Drumel, O. Pirali, D. Balcon, P. Bréchignac, P. Roy, M. Vervloet,Rev. Sci. Instrum. 82, 113106, 2011[3] H. M. Pickett, J. Mol. Spectrosc. 148, 371, 1991

Poster session, H26 139Nuclear Spin Conversion in MethanePatrice Cacciani 1 , Peter Čermak 1 , Jean Cosléou 1 , Mohamed Khelkhal 1 , CristinaPuzzarini 21 Laboratoire de Physique des Lasers, Atomes et Molécules, UMR CNRS 8523,Université Lille 1 Sciences et Technologies, 59655 Villeneuve d'Ascq Cedex, France,Patrice.Cacciani@univ-lille1.fr; 2 Dipartimento di Chimica "G. Ciamician", Universita' diBologna, Via F. Selmi, 2 40126 Bologna, Italy, cristina.puzzarini@unibo.itCacciani P.Cermak P.Cosleau J.Khelkhal M.Puzzarini C.Molecules having equivalent atoms with non zero nuclear spin exist as isomers, whichdiffer by the value I of the total nuclear spin of these atoms. For example, CH 4 is ofmeta (I = 2), ortho (I = 1) or para (I = 0) species. The well known consequence of thespin modifications is the intensity alternation of rovibrational lines.The mechanism of conversion from one CH 4 spin modification to another has beenstudied in the framework of the Quantum Relaxation Model 1 . This model shows thatnuclear spin conversion is governed by intramolecular spin-spin and spin-rotationmagnetic interactions and by collisions. Interactions couple energetically closed levelsof different spin symmetry, for example ortho and para levels, and this mixing isinterrupted by a collision that makes the molecule leave the mixed state and puts it in apure state, for example ortho or para, with a non zero probability for both modifications.Calculations have been performed with :• new relevant ab initio spin-spin and spin rotation parameters,• identification of ortho and para interacting levels,• ground state line broadening parameters,Spin conversion rates have been estimated for different environments.References[1] P. L. Chapovsky, Phys. Rev. A, 43, 3624, 1991

140 Poster session, H27Submillimetre-wave spectroscopy of unstable imines of astrophysicalinterest: CH 2 NH and CH 2 CNHClaudio Degli Esposti 1 , Luca Dore 1 , Luca Bizzocchi 21 Dipartimento di Chimica “G. Ciamician”, Università di Bologna,Italy,[claudio.degliesposti , luca.dore]@unibo.it; 2 Centro de Astronomia e Astrofisica,Observaório Astronómico de Lisboa, Portugal, bizzocchi@oal.ul.ptDegli EspostiDore L.Bizzocchi L.Methanimine (CH 2 NH) and ketenimine (CH 2 CNH) are unstable molecules which havebeen detected in different astronomical sources 1,2 . Presently, the published rotationaldata for these species 3,4 are limited to frequency regions which are well below thespectral ranges covered by Herschel/HIFI and the ALMA bands 9 and 10. We haveextended the recordings of rotational lines of CH 2 NH and CH 2 CNH into thesubmillimetre-wave region, in order to improve the precision of ground-state rotationaland centrifugal distortion constants and make it possible to build a list of very accuraterest-frequencies for astrophysical purposes in the THz region (1σ uncertainties lowerthan 0.01 kms −1 in radial equivalent velocity).The investigation was carried out using a source-modulation microwave spectrometerbased on Gunn oscillators equipped with various frequency multipliers. The free-spacecell of the spectrometer was coupled to a high temperature reactor which allowed for theproduction of these species by gas-phase pyrolysis of 1,2 diaminoethane (for CH 2 NH),or isoxazole (for CH 2 CNH). The spectra were recorded in the frequency range 80–630GHz, and many tens of new ground-state transition frequencies were accuratelymeasured for each species. The hyperfine structure due to the 14 N nucleus was veryoften detected, and it was accounted for in the analysis.The complete sets of quartic and sextic centrifugal distortion constants could beaccurately determined for CH 2 NH, while less satisfactory results were obtained forCH 2 CNH, whose ground-state rotational spectrum is perturbed by a centrifugalresonance 5 . Further analyses are currently in progress to achieve a better modeling ofthe observed perturbation.References[1] P. D. Godfrey, R. D. Brown, B. J. Robinson, M. W. Sinclair, Astrophys. Lett., 113,119, 1973[2] F. J. Lovas, J. M. Hollis, A. J. Remijan, P. R. Jewell, ApJ, 645, L137, 2006[3] L. Dore, L. Bizzocchi, C. Degli Esposti, J. Gauss, J. Mol. Spectrosc., 263, 44, 2010[4] M. Rodler, R. D. Brown, P. D. Godfrey, L. M. Tack, Chem. Phys. Lett., 110, 447,1984[5] M. K. Bane, E. G., Robertson, C. D. Thompson, et al., J. Chem. Phys., 134, 234306,2011

Poster session, H28 141High signal-to-noise ratio line-shape measurements of the oxygen Bband by PDH-locked FS-CRDSAgata Cygan 1 , Daniel Lisak 1 , Szymon Wójtewicz 1 , Jolanta Domysławska 1 , JosephT. Hodges 2 , Ryszard S. Trawiński 1 , Roman Ciuryło 11 Instytut Fizyki, Uniwersytet Mikołaja Kopernika, Grudziądzka 5/7 87-100, Toruń,Poland, szymon@fizyka.umk.pl; 2 National Institute of Standards and Technology, 100Bureau Drive, Gaithersburg, Maryland 20899, USAWe present an extremely high signal-to-noise ratio measurements of spectral lineshapes. Our Pound-Drever-Hall (PDH) locked frequency-stabilized cavity ring-downspectrometer (FS-CRDS) 1 provides high spectral resolution and low detection limit. Theproblem of unexpected PDH-lock breaking during high-repetition rate ring-down eventsgeneration was solved thanks to an active control of the PDH error signal offset 2 whichassured more reliable and faster work of our spectrometer. Possible extension of laserlight switching-off time, between consecutive ring-down events, up to 1 ms is shown.An exceptionally precise measurements of absorption line shapes are demonstrated onexample of rovibronic transitions of the 16 O 2 B band near λ = 689 nm 3,4 . Obtainedsignal-to-noise ratio of 220000:1 and a minimum detectable absorption coefficient of2.4 × 10 −11 cm −1 corresponds to the lowest line intensity measurable by our setup ofapproximately 1.3 × 10 −30 cm −1 /(molecule cm −2 ) 5 . The detection limit of ourspectrometer was tested on example of weak oxygen line having intensity of 2.716 ×10 −29 cm −1 /(molecule cm −2 ). Careful analysis of the data revealed a subtle line-shapeasymmetry that could be explained by the speed dependence of the collisional shift. Theinfluence of slowly drifting etaloning effects on the precision of the line-shape analysisis presented. The precise line-shape measurements combined with sophisticated dataanalysis are crucial for such experiments as accurate determination of the Boltzmannconstant by optical methods 6,7 .The research is part of the program of the National Laboratory FAMO in Toruń, Poland,and is partially supported by the Foundation for Polish Science TEAM Project cofinancedby the EU European Regional Development Fund. A. Cygan is supported bythe Polish NCN, Project No. N N202 239240.Cygan A.Lisak D.Wojtewicz S.Domyslawska J.Hodges J.T.Trawinski R.S.Ciurylo R.References[1] A. Cygan, D. Lisak, P. Masłowski, K. Bielska, S. Wójtewicz, J. Domysławska, R. S.Trawiński, R. Ciuryło, H. Abe, J. T. Hodges, Rev. Sci. Instrum. 82, 063107 (2011).[2] A. Cygan, D. Lisak, S. Wójtewicz, J. Domysławska, R. S. Trawiński, R. Ciuryło,Meas. Sci. Technol. 22, 115303 (2011).[3] D. Lisak, P. Masłowski, A. Cygan, K. Bielska, S. Wójtewicz, M. Piwiński, J. T.Hodges, R. S. Trawiński, R. Ciuryło, Phys. Rev. A 81, 042504 (2010).[4] S. Wójtewicz, D. Lisak, A. Cygan, J. Domysławska, R. S. Trawiński, R. Ciuryło,Phys. Rev. A 84, 032511 (2011).[5] A. Cygan, D. Lisak, S. Wójtewicz, J. Domysławska, J. T. Hodges, R. S. Trawiński,R. Ciuryło, Phys. Rev. A 85, 022508 (2012).[6] A. Cygan, D. Lisak, R. S. Trawiński, R. Ciuryło, Phys. Rev. A 82, 032515 (2010).[7] A. Castrillo, M. D. DeVizia, L. Moretti, G. Galzerano, P. Laporta, A. Merlone, L.Gianfrani, Phys. Rev. A 84, 032510 (2011).

142 Poster session, H29First analysis of the Ångström bands system (B 1 Σ + -A 1 Π) in the rare12 C 17 O isotopic moleculeR. Hakalla 1 , W. Szajna 2 , M. Zachwieja 3 , I. Piotrowska 4 , M. Ostrowska-Kopeć 5 ,P. Kolek 6 , and R. Kępa 71 Atomic and Molecular Physics Laboratory, Institutute of Physics, University ofRzeszów, ul. Rejtana 16A, Rzeszów, POLAND, hakalla@univ.rzeszow.pl;2 szajna@univ.rzeszow.pl; 3 zachwiej@univ.rzeszow.pl; 4 ipiotrowska@if.univ.rzeszow.pl;5 mostrow@univ.rzeszow.pl; 6 pkolek@univ.rzeszow.pl; 7 rkepa@univ.rzeszow.plHakalla R.Szajna W.Zachwieja M.Piotrowska I.Ostrowska-Kopec M.Kolek P.Kepa R.The Ångström bands system (B 1 Σ + -A 1 Π) so far unobserved in the rare 12 C 17 O isotopicmolecule has been obtained under high resolution as an emission spectrum using a highaccuracy dispersive optical spectroscopy.In total, 200 transition wave numbers belonging to the (0-1) and (0-2) bands wereprecisely measured and rotationally analyzed. The obtained result was the mergedrotational constants B 0 =1.8988823(41) cm −1 and D 0 =6.4283(26)·10 −6 cm −1 for the B 1 Σ +Rydberg state as well as the individual rotational constants B 1 =1.54088(12)cm −1 ,D 1 =6.950(87)·10 −6 cm −1 , B 2 =1.519292(69)cm −1 , D 2 =8.22(16)·10 −6 cm −1 for the A 1 Πstate in the 12 C 17 O isotopologue. The 0−v′′ bands origins were also calculated.Moreover, numerous rotational perturbations observed in the A 1 Π state in 12 C 17 Oisotopic molecule were identified and analyzed in detail. The observed perturbationswere confronted with those predicted from theoretical calculations. Simultaneously, theB 1 Σ + (v′ = 0) Rydberg state was observed which turned out to be quite regular up to theJ max level.Fig. 1: Band-head region of the B 1 Σ +- A 1 Π emission spectrum of the rare 12 C 17 O isotopicmolecule for the 0-2 band (as an example). Part of the less intense 0-2 band of theÅngström system in the 12 C 16 O molecule is showed at left (its band head is marked withasterisk). The dotted lines indicate the tips of the relatively very strong Th calibrationlines.

Poster session, H30 143Experimental and theoretical broadening coefficients of self-perturbedSO 2 ro-vibrational transitions in the 9 µm atmospheric region fromtunable diode laser spectroscopy and semiclassical calculationsNicola Tasinato 1 , Andrea Pietropolli Charmet 1 , Paolo Stoppa 1 , Giovanni Buffa 2Tasinato N.Pietropolli CharmetStoppa P.Buffa G.1 Dipartimento di Scienze Molecolari e Nanosistemi, Università Ca’ Foscari Venezia,Calle Larga S. Marta 2137, I-30123 Venezia, Italy, tasinato@unive.it; 2 INO-CNR andDipartimento di Fisica “E. Fermi”, Università di Pisa, Largo Pontecorvo 3, I-56127 Pisa,Italy, buffa@df.unipi.it.Sulfur dioxide is an important molecule which plays a significant role in many fieldssuch as chemistry, biology and industry. Referring to Earth's atmosphere the naturalsources are biomass burning and volcanic eruptions, 1 nevertheless the main sources ofsulfur dioxide arise from anthropogenic activities. Indeed it is widely used in foodindustry, particularly in wine making and food preserving.For these reasons, in our laboratories we are currently undertaking a systematic studyconcerning the determination of line-by-line parameters, in particular broadeningcoefficients and integrated absorption coefficients, of sulfur dioxide either selfbroadenedor perturbed by a series of foreign perturbers.In this work, line-by-line parameters have been determined experimentally for severalsulfur dioxide ro-vibrational transitions in the ν 1 band region within the 9 µmatmospheric window. The measurements have been carried out at room temperatureemploying a tunable diode laser spectrometer. Self-broadening parameters have alsobeen calculated theoretically adopting a semi-classical formalism based on theAnderson-Tsao-Curnutte approximation. The data obtained for the new transitions hereinvestigated confirms our previous results 2 and allows the dependence of selfbroadeningcoefficients on rotational quantum numbers to be explored. Besides to selfbroadeningcoefficients, the line profile analysis of the recorded spectra has led to thedetermination of the integrated absorption coefficients.References[1] W. G. Mankin, M. T. Coffey and A. Goldman, Geophys. Res. Lett. 19, 179 (1992).[2] N. Tasinato, A. Pietropolli Charmet, P. Stoppa, S. Giorgianni and G. Buffa, J. Chem.Phys. 132, 044315 (2010).

144 Poster session, H31High-Resolution Stimulated Raman Spectroscopy of CarbonTetrafluoride CF 4Vincent Boudon 1 , D. Bermejo 2 , R. Z. Martínez 21 Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303 CNRS-Université deBourgogne, 9. Av. A. Savary, BP 47870, F-21078 Dijon Cedex, France,Vincent.Boudon@u-bourgogne.fr; 2 Instituto de Estructura de la Materia, CSIC Serrano123, E-28006 Madrid, Spain, dbermejo@iem.cfmac.csic.esBoudon V.Bermejo D.Martinez R.Z.The spectra of the ν 1 , ν 2 and 2ν 2 bands were obtained with a quasi-cw stimulated Ramanspectrometer. In this technique, two laser beams are focused simultaneously on thesample and their frequency difference scanned, normally by scanning one of them.When this difference matches a Raman transition of the molecule under study, anenergy transfer takes place between both beams, so that by monitoring the intensity ofone of them throughout a frequency scan a Raman spectrum of the sample can beobtained. In a quasi-cw spectrometer one of the laser beams is continuous and the otherone pulsed, providing an optimum compromise between resolution and sensitivity. Theapparatus function results from the convolution of the linewidths of the two lasers. Inour setup this function is dominated by the contribution of the pulsed beam, resulting ina FWHM of ≈ 75 MHz, which sets the limit to the resolution of the spectrometer.The three bands analyzed in this work were studied at a temperature of 135 K. Thespectrum of ν 1 was obtained at a sample pressure of 2 mbar. For the spectra of 2ν 2 andν 2 , which are much weaker, pressures of 15 and 20 mbar respectively were used. Theanalysis has been performed thanks to the XTDS and SPVIEW softwares developed inDijon for such molecules [1].References[1] Ch. Wenger, V. Boudon, M. Rotger, M. Sanzharov and J.-P. Champion, J. Mol.Spectrosc., 251, 102–113 (2008).

Poster session, H32 145High Resolution Study of C 2 H 4 : Reanalysis of the Groundand Strongly Interacing v 4 , v 7 , and v 10 Vibrational BandsO. N. Ulenikov 1,2 , O. V. Gromova 3 , E. S. Bekhtereva 1,2 ,Yu. S. Aslapovskaya 2 and V.-M. Horneman 4Ulenikov O.N.Gromova O.V.Bekhtereva E.S.Aslapovskaya Yu.S.Horneman V.-M.1 Physical Chemistry Laboratory, ETH-Zürich, CH-8093, Zürich, Switzerland; 2 PhysicsDepartment, Tomsk State University, 634050, Tomsk, Russia; 3 Department ofTheoretical and Experimental Physics, Tomsk Polytechnic University, 634050, Tomsk,Russia; 4 Department of Physical Sciences, P.O. Box 3000, FIN – 90014 University ofOulu, FinlandThe infrared spectrum of the C 2 H 4 molecule has been measured in the region of 650 – 1150cm -1 with a Bruker IFS 125HR Fourier transform interferometer and analyzed. More than9000 transitions with J max. = 53 and K a max. =22 have been assigned to the bands v 7 , v 10 , and v 4the last is forbidden by the symmetry, and its transitions are appeared in the spectrum onlybecause of strong resonance interactions between the bands v 4 , on the one hand, and thebands v 7 , and v 10 , on the other hand). Known in the literature rotational and centrifugaldistortion parameters of the ground vibrational state were improved on the basis of assignedtransitions. The inverse spectroscopic problem was solved for the set of strongly interactingstates (v 4 = 1)/(v 7 = 1)/(v 10 = 1) (the fourth, ”dark” state (v 12 = 1), was also taken intoaccount). The obtained from the fit set of parameters reproduces the initial ”experimental”ro-vibrational energy values of the (v 4 =1)/(v 7 = 1)/(v 10 = 1) states with accuracies close toexperimental uncertainties.

146 Poster session, H33Rotational spectroscopy of the isotopic species of CO + up to 1.3 THzSilvia Spezzano 1 , Sandra Brünken 1 , Holger S. P. Müller 1 , Frank Lewen 1 andStephan Schlemmer 11I. Physikalisches Institut University of Cologne, Germany, spezzano@ph1.uni-koeln.deCO + is the cation of the second most abundant molecule in space, carbon monoxide, andit’s a good tracer of photon-dominated regions (PDRs). There are many open questionsrelated to the abundance of CO + in PDRs: one example is the process of excitation uponformation which leads to rotational excitation temperatures as low as 10 K 1 . Thisprocess has not been fully understood also because of the lack of data at highfrequencies. The recent development of facilities such as Herschel, SOFIA and ALMAhas opened the far-infrared to radioastronomy, and laboratory work is needed in order toprovide accurate molecular data in the THz frequency range.Prior to this work, precise THz measurements of CO + were missing: the main isotopicspecies was studied up to 590 GHz 2,3,4 , and rare isotopic species were studied between100 and 250 GHz 3 . The only far-infrared (THz) measurements have been made by Vanden Heuvel and Dymanus 5 , who reported on the detection of a single transition of CO +with a FIR side-band spectrometer with an accuracy of 1 MHz at 1.06 THz. Motivatedby the lack of accurate data at high frequencies, we studied CO + in several isotopicsubstituted species from 300 GHz to 1.3 THz.Spezzano S.Brunken S.Muller H.S.P.Lewen F.Schlemmer S.CO + was produced in a cryogenic discharge cell cooled with liquid nitrogen, using ahollow cathode dc discharge of pure CO (0.9 mbar) with a current of 80 mA; for the13CO + measurements a 99% enriched sample was used. The radiation sources employedare frequency stabilized Backward Wave Oscillators (BWO), and a commerciallyavailable multiplier chain (Virginia Diodes).An isotopically invariant fit has been made including also the previous measurements,Born-Oppenheimer breakdown terms Δ C 01 andΔ O 01 have been derived and compared toprevious values for CO + and isoelectronic molecules.The derived set of independent molecular parameters is valid for all isotopic species ofthe molecule; the measured and predicted high-N transitions of CO + will be useful forfuture observations as they have finally the accuracy needed for astronomical search:ideal test candidates would be planetary nebulae and proto-planetary nebulae 6,7 .References[1] Stäuber, P., and Bruderer, S., A&A, 505, 195, 2009[2] Sastry, K. V.L .N ., Helminger, P., Herbst, E., De Lucia, F. C., Astrophys. J., 250,L91, 1981[3] Bogey, M., Demuynck, C., Destombes, J. L., J. Chem. Phys., 79, 4704, 1983[4] Savage, C. and Zuirys L. M., Rev. of Scient. Instrum., 76, 043106, 2005[5] Van den Heuvel, F. C. and Dymannus A., Chem. Phys Letters, 92, 219, 1982[6] Bell, T. A., Whyatt, W., Viti, S., and Redman, M. P., Mon. Not. R. Astron. Soc. 382,1139, 2007[7] Latter, W. B., Walker, C. H., Maloney, P. R., Astrophys. J., 419, L97, 1997

Poster session, H34 147High Level Ab Initio Study of the Electronic Interactions betweenEight Lowest Electronic States of the C 2 RadicalSergei N. Yurchenko, 1 Jonathan Tennyson, 1 István Szabó, 2 Timothy W. Schmidt, 3George B. Bacskay, 3 and Andrey V. Stolyarov 41 Department of Physics and Astronomy, University College London, London, WC1E6BT, UK2 Laboratory of Molecular Structure and Dynamics, Institute of Chemistry, EötvösUniversity, H-1518 Budapest 112, P.O. Box 32, Hungary3 School of Chemistry, University of Sydney, New South Wales 2006, Australia4 Department of Chemistry, Moscow State University, GSP-2 Leninskie gory 1/3,Moscow 119992, RussiaYurchenko S.N.Tennyson J.Szabo I.Schmidt T.W.Bacskay G.B.Stolyarov A.V.C 2 plays an important role in the chemistry of the cool stars. It has been observed inmany extraterrestrial sources, such as comets, carbon stars, protoplanetary nebulae andmolecular clouds. We present an accurate and detailed ab initio study of the couplingbetween the electronic states X 1 , A 1 u , B 1 g , B’ 1 a 3 u b 3 c 3 and d 3 g ofthe C 2 molecule. Potential energy and transition moment curves for these states wererecently 1 computed ab initio using the MRCI method in conjunction with the aug-ccpV6Zbasis set including the core and core-valence correlations and scalar relativisticenergy corrections as implemented in the MOLPRO.Presently we apply the same level of theory to obtain all spin-orbit interaction as well ascoupling functions associated with the electronic angular momentum on a large gridof geometries. The corresponding electronically averaged functions are computed atthe CASSCF level.We have determined all spin-vibronic energy levels of 12 C 2 associated with these eightstates up to 20000 cm -1 above the electronic ground-state minimum using the rovibronicprogram Duo developed recently for a general diatomic molecule of an arbitrary numberof electronic states. The comparison with and an empirical tuning to the experimentaldata available in the literature will be presented and discussed.C 2 is one of the species selected for the ExoMol project (see www.exomol.com), whichaims to generate accurate and comprehensive line lists for molecules of keyastronomical importance.This work is supported by ERC Advanced Investigator Project 267219.References[1] T. W. Schmidt and G. B. Bacskay, J. Chem. Phys. 127, 234310 (2007)

148 Poster session, H35New assignments in the 2 µm transparency window of the 12 CH 4 octadband systemLudovic Daumont 1 , Andreï Nikitin 2 , Xavier Thomas 3 , Laurence Régalia 4 , VladimirTyuterev 5 , Michael Rey 6 , V. Boudon 7 , Ch. Wenger 8 , M. Loëte 9 , L.R. Brown 101 GSMA, France, ludovic.daumont@univ-reims.fr; 2 GSMA, France, avn@lts.iao.ru;3 GSMA, France, xavier.thomas@univ-reims.fr; 4 GSMA, France, laurence.regalia@univreims.fr;5 GSMA, France, vladimir.tiouterev@univ-reims.fr; 6 GSMA, France,michael.rey@univ-reims.fr; 7 LICB, France, vincent.boudon@u-bourgogne.fr; 8 LICB,France, christian.wenger@u-bourgogne.fr; 9 LICB, France, michel.loete@ubourgogne.fr;10 JPL, USA, linda.r.brown@jpl.nasa.govDaumont L.Nikitin A.Thomas X.Regalia L.Tyuterev V.Rey M.Boudon V.Wenger Ch.Loete M.Brown L.R.The present study reports new assignments of rovibrational transitions of 12 CH 4 bandsin the range 4600-4887 cm -1 which is usually referred to as a part of the 2 µm methanetransparency window. Several experimental data sources for methane line positions andintensities were combined for this analysis. Three long path Fourier Transform Spectranewly recorded in Reims with 1603 m absorption path length and pressures of 1, 7 and34 hPa for samples of natural abundance CH 4 provided new measurements of 12 CH 4lines. Older spectra for 13 CH 4 (90% purity) from JPL with 73 m absorption path lengthwere used to identify the corresponding lines. Most of the lines in this region belong tothe Octad system of 12 CH 4 . The new spectra allowed us to assign 1014 new linepositions and to measure 1095 line intensities in the cold bands of the Octad. These newline positions and intensities were added to the global fit of Hamiltonian and dipolemoment parameters of the Ground State, Dyad, Pentad and Octad systems. This leads toa noticeable improvement of the theoretical description in this methane transparencywindow and a better global prediction of the methane spectrum. The spectral rangetreated is only a small part of the long path spectra that were recorded. Other studiesconcerning the other regions and isotopologues will be performed in subsequent papers.The data will be presented for future inclusion into commonly used databases such asHITRAN [1] or GEISA [2] and through the VAMDC portal [3] and is available uponrequest to the authors. Hamiltonian and dipole moment parameters resulting from thepresent study are also included in the MIRS [4] and XTDS [5] software packages thatallow line lists and synthetic spectra to be recalculated. It will also be proposed tosimulate Titan’s spectra in that spectral region.Acknowledgments. This work is part of the ANR project “CH4@Titan” (ref: BLAN08-2_321467). The support of the GdRI-SAMIA is acknowledged. Part of the researchdescribed in this paper was performed at the Jet Propulsion Laboratory, CaliforniaInstitute of Technology, under contracts with the National Aeronautics and SpaceAdministration.References[1] LS. Rothman, I.E. Gordon et al. J Quant Spectrosc Radiat Transfer 110, 533, 2009.[2] N Jacquinet-Husson et al. J Quant Spectrosc Radiat Transfer 112, 2395, 2011.[3] ML. Dubernet et al. J Quant Spectrosc Radiat Transfer 111,: 2151, 2010.[4] A. Nikitin, J-P. Champion and Vl.G. Tyuterev J Quant Spectrosc Radiat Transfer 82,239, 2003.[5] C. Wenger et al. J. Mol. Spectrosc. 251, 102, 2008.

Poster session, H36 149Test of molecular structure determination on some examplesNatalja Vogt and Jürgen VogtChemical Information Systems, University of Ulm, 89069 Ulm, Germany,natalja.vogt@uni-ulm.deVogt N.Vogt J.The optimization of structural parameters for succinimide, N-methylsuccinimide, maleicanhydride, fumaric acid and the canonical tautomers of thymine and uracil moleculeshas been carried out at the CCSD(T) level of theory in the “frozen core” or “all electroncorrelated” (ae) approximation using triple zeta basis sets. To obtain the “best ab initio”structure, the extrapolation to the higher basis sets was performed using results of MP2calculations. The quality of the theoretical structure calculations was judged bycomparison with microwave (MW) and/or gas-phase electron diffraction (ED) data,transformed to the equilibrium values (r se e ) taking into account harmonic andanharmonic vibrational corrections in the MP2/VTZ approximation, for the followingmolecules: succinimide 1 , N-methylsuccinimide 2 , maleic anhydride 3,4 , fumaric acid 5 ,thymine 6 , and uracil 7 . It is shown that the agreement between the r e (best ab initio) andr se e (ED and/or MW) structural parameters is within the experimental (ED) uncertainties(see Fig.).OOOO0,0150,0100,005C-CC=CO-CC=OC-H0,000re (B3LYP/AVTZ)re (MP2/VTZ)re (MP2/VQZ)re (MP2/wCVQZ)re (MP2 (full)/wCVQZ)re (CCSD(T)/VTZ)Absolute deviations of theoretical and ED bond lengths from r e se (MW) values(in Å) for maleic anhydrideThe project has been supported by the Dr. Barbara Mez-Starck Foundation.References[1] N. Vogt, L.S. Khaikin, O.E. Grikina, N.M. Karasev, J. Vogt, L.V. Vilkov, J. Phys.Chem. A 113 (2009) 931.[2] N.Vogt, Yu.V. Vishnevskiy, A.A. Ivanov, J. Vogt, L.V. Vilkov, Russ. J. Phys.Chem. 82, (2008) 2286.[3] N. Vogt, E.P. Altova, N.M. Karasev, J. Mol. Struct. 978 (2010) 153.[4] N. Vogt, J. Demaison, H.D. Rudolph, Struct. Chem. 22 (2011) 337.[5] N. Vogt, M.A.Abaev, N.M. Karasev, J. Mol. Struct. 987 (2011) 199.[6] N. Vogt, L.S. Khaikin, O.E. Grikina, A.N. Rykov, J. Vogt, L.V. Vilkov, J. Phys.Chem. A 112 (2008) 7662.[7] N. Vogt, L.S.Khaikin, O.E. Grikina, A.N. Rykov et al., to be submitted.re (best ab initio)re se (МW)re se (ED+МW)rs (МW)rg (ED+МW)

150 Poster session, H37Hydrogen Sulphide: Dipole Moment Surface and Room TemperatureSpectrumAla’a Azzam 1 , Sergei N. Yurchenco 2 , Jonathan Tennyson 31 UCL, UK, ala'a.azzam.10@ucl.ac.uk; 2 UCL, UK, s.yurchenko@ucl.ac.uk; 3 UCL, UK,j.tennyson@ucl.ac.ukAzzam A.Yurchenko S.N.Tennyson J.Hydrogen sulphide is a triatomic asymmetric top molecule, one of the systems to bestudied as part of the ExoMol project (www.exomol.com). Our ultimate goal is toproduce an accurate and comprehensive list of line positions and intensities for thismolecule applicable for a large range of temperatures (up to 2000K). This will providean important resource for atmospheric modelling of extrasolar planets and cool stars aswell as for the laboratory investigations and pollution studies. In this contribution wepresent a room temperature spectrum of H 2 S based on our new ab initio dipole momentsurfaces (DMS) computed at different levels of theory. The DVR3D 1 program suite wasused to calculate the bound ro-vibration energy levels, wavefunctions, and dipoletransition intensities employing the empirical potential energy surface (PES) 2 which wasfurther refined by fitting to the existing experimental data.The quality of the shallow-shaped DMS of H 2 S in the vicinity of the equilibrium isknown 3 to be critical for computing accurate intensities of the weak asymmetricstretching bands. In this work a systematic ab initio study of DMS of H 2 S is presented.We tested the CCSD[T], CCSD(T)-f12, MRCI methods in conjunctions with differentbasis sets (up to the 5Z-quality) and different corrections at a large range of geometriesas implemented in the MOLPRO program. We observed that unlike the ab initio DMSof water 4 the relativistic corrections and core-valence effects to the DMS of H 2 S do notcancel but add together and thus represent important contributions to the ab initio dipolemoment of hydrogen sulphide.This work is supported by ERC Advanced Investigator Project 267219. Ala'a Azzamthanks the University of Jordan for the financial support.References[1] J. Tennyson, M.A. Kostin, P. Barletta, G.J. Harris, O.L. Polyansky, J. Ramanlal, andN.F. Zobov. Comput. Phys. Commun. 163, 85, 2004[2] V.G. Tyuterev, S.A. Tashkun, and D.W. Schwenke. Chemical physics letters 348,223, 2001[3] T. Cours, P. Rosmus, and V.G. Tyuterev. J Chem. Phys. 117, 223, 2002[4] L. Lodi, J. Tennyson, and O.L. Polyansky. J. Chem. Phys. 135, 034113, 2011

Poster session, H38 151Laser magnetic resonance of NO 2 molecules: line positions andintensitiesAsylkhan Rakhymzhan and Alexey ChichininInstitute of Chemical Kinetics and Combustion, Russia, chichinin@kinetics.nsc.ruRakhymzhan A.Chichinin A.Laser magnetic resonance (LMR) spectra of the 2 fundamental band (010 000) ofNO 2 in the perpendicular polarisation (E B) are recorded in the 884—982 cm -1 rangeand analysed for all available 13 C 16 O 2 and 12 C 16 O 2 -laser frequencies. The analysisincludes assignment of the observed transitions and calculation of the LMR linestrengths for both polarisations. As a result, we predict the strongest spectra, whichnormally are unresolved. Such unresolved overlapped spectra are normally useless formolecular parameters determination, but they are very useful for applications. In otherwords, we would like to have calibrated absorption, which is necessary for ourintracavity setup to determine absolute absorptions by other gases. Note also that theorigin of the 2 band is 750 cm -1 , hence the intensities of the LMR spectra should bevery sensitive to the temperature of the gas mixture which contains NO 2 . Hence we planto use the LMR spectra to determine the temperature of the gas mixtures.In the literature there is a single LMR study 1 in which line positions measurements inE║B polarisation and analysis of the 2 band are reported. However, the analysis havenot included the line intensities, unresolved spectra, and transitions with N>17.A typical example of our experimental unresolved LMR spectrum is shown at fig. 1A. Itis a clear example of a-a transition: the shape of the spectrum depends only onbroadening factors and on the F 2 ''–F 2 ' transition frequency. The structure of thespectrum is shown at fig. 1C. It consists of series -8.5M J '' 4.5 transitions, all of themoriginate from 11 9,3 12 10,2 rotational transition. Smooth curve at fig. 1C presentsabsorption cross section dependence on magnetic field (B), and the derivative of thecurve / B is presented at fig. 1B.References[1] K. Hakuta and H. Uehara, J.Molec. Spectr., 94 (1982) 126-135

152 Poster session, H39New Millimeter-Wave Measurements of the NH 3 –CO and NH 3 –N 2Molecular ComplexesAlexandr A. Dolgov 1 , Alexey Potapov 2 , Victor A. Panfilov 1 , Leonid A. Surin 1,2 ,Stephan Schlemmer 21 Institute of Spectroscopy RAS, Troitsk, Russia, dolgov.adonix@gmail.com;2 I. Physikalisches Institut, University of Cologne, Germany, surin@ph1.uni-koeln.deDolgov A.A.Potapov A.Panfilov V.A.Surin L.A.Schlemmer S.The pure rotational spectra of the isoelectronic van der Waals complexes, NH 3 –CO andNH 3 –N 2 , have been measured using the intracavity OROTRON jet spectrometer in thefrequency range of 112-139 GHz. For the NH 3 –CO complex observed and assignedtransitions belong to the R-branches with rotational J numbers from 5 to 19 of the K = 1– 0, K = 2 – 1, K = 0 – 0 and K = 1 – 1 subbands. These transitions are continuations tohigher J values of transition series correlating with the rotationless j NH3 = 0 state (Asymmetry)of free orthoNH 3 and j NH3 = 1 state (E-symmetry) of free paraNH 3 observedpreviously at lower frequencies. 1 For NH 3 –N 2 six new transitions were observedbelonging to different nuclear spin-modifications of the complex: orthoNH 3 –orthoN 2 ,orthoNH 3 –paraN 2 and paraNH 3 –orthoN 2 . The transitions involve the K = 0 and K = 1states and extend earlier millimeter-wave data 2 to higher J numbers.Both new data sets were analyzed together with known infrared, millimeter-wave andmicrowave transitions in order to determine the molecular parameters of the NH 3 –COcomplex in the both A and E states and NH 3 –N 2 complex for the case of orthoNH 3 –orthoN 2 modification. A comparison of derived parameters with those of the recentlystudied CH 4 –CO complex 3 is also presented.The authors acknowledge the Deutsche Forschungsgemeinschaft (Grants SU 579/1,SCHL 341/8) and the Russian Foundation for Basic Research (Grants 12-03-00985, 12-02-91337) for financial support.References[1] C. Xia, K.A. Walker, and A.R.W. Mckellar, Mol. Phys. 99, 643, 2001[2] K.A. Walker and A.R.W. Mckellar, Mol. Phys. 99, 1391, 2001[3] A.V. Potapov, A.A. Dolgov, V.A. Panfilov, L.A. Surin, S. Schlemmer,J. Mol. Spectrosc. 268, 112, 2011

Poster session, H40 153High-resolution spectroscopy of molecular ionsOskar Asvany, Sandra Brünken, Alexey Potapov, Lars Kluge, Sabrina Gärtner,Stephan SchlemmerI. Physikalisches Institut, Universität zu Köln, Germany, asvany@ph1.uni-koeln.deLaser Induced Reaction (LIR) is a powerful technique for the rovibrational 1 or evenrotational 2 spectroscopy of molecular ions, as well as the study of state-specific ratecoefficients 3 . It is based on trapping only a few thousand mass-selected ions in acryogenic trap and probing their laser-induced excitation by the outcome of anendothermic ion-molecule reaction. In particular, the combination of cold ions with anarrow-bandwidth optical parametric oscillator (OPO) enables highly accuratedetermination of rovibrational transitions. In this poster, the application of thistechnique to H 3 + , CH 2 D + and CH 5 + in the 3 μm wavelength region is presented. As avery recent extension, the use of a frequency comb allows to record the OPO-frequencywith unprecedented accuracy.Asvany O.Brunken S.Potapov A.Kluge L.Gartner S.Schlemmer S.References[1] S. Schlemmer et al, J. Chem. Phys. 117, 2068, 2002[2] O. Asvany et al, Phys. Rev. Lett. 100, 233004, 2008[3] S. Schlemmer, O. Asvany, T. Giesen, Phys Chem Chem Phys 7, 1592, 2005

154 Poster session, H41First analysis of the 1 - v'' progression of the Ångström system in therare 12 C 17 O isotopic moleculeR. Hakalla 1 , W. Szajna 2 , M. Zachwieja 3 , I. Piotrowska 4 , M. Ostrowska-Kopeć 5 ,P. Kolek 6 , and R. Kępa 71 Atomic and Molecular Physics Laboratory, Institutute of Physics, University ofRzeszów, ul. Rejtana 16A, Rzeszów, POLAND, hakalla@univ.rzeszow.pl;2 szajna@univ.rzeszow.pl; 3 zachwiej@univ.rzeszow.pl; 4 ipiotrowska@if.univ.rzeszow.pl;5 mostrow@univ.rzeszow.pl; 6 pkolek@univ.rzeszow.pl; 7 rkepa@univ.rzeszow.plHakalla R.Szajna W.Zachwieja M.Piotrowska I.Ostrowska-Kopec M.Kolek P.Kepa R.So far unobserved in the very rare 13 C 17 O isotopic molecule the 1 – v’’ progression ofthe Ångström (B 1 Σ + -A 1 Π) bands system has been registered as a high resolutionemission spectra using a using a high accuracy dispersive optical spectroscopy.The 13 C 17 O isotopoloques were formed and excited in the water-cooled hollow-cathodelamp with two anodes. The emission from the discharge was observed with a planegrating spectrograph and recorded by a photomultiplier tube. The obtained bands wereprecisely measured and rotationally analyzed. The merged molecular constants and theprincipal equilibrium constants for the B 1 Σ + state were calculated for the first time in therare 13 C 17 O molecule. The isotopic dependence of the B e and ω e constants werediscussed.Numerous rotational perturbations observed in the A 1 Π state in 13 C 17 O molecule havebeen identified and analyzed in detail. The suspected candidates responsible for theseirregularities were indicated by means of a graph of the rovibronic levels of theneighboring states based on the estimated term value.Fig. 1: Rotational structure of the first time analyzed 1-1 band of the B 1 Σ +- A 1 Π systemin emission spectrum of the rare 13 C 17 O isotopologue. Part of the less intense 1-1 bandof the Ångström system in the 13 C 16 O and for the first time recorded in 13 C 17 O the 0-3band of the Herzberg (C 1 Σ +- A 1 Π) system are pointed at the bottom of the Figure. Thedotted lines indicate the tips of the relatively very strong Th calibration lines.

Poster session, H42 155He-, N 2 - and O 2 -broadening coefficients of sulfur dioxide rovibrationallines in the 9.2 µm regionNicola Tasinato 1 , Andrea Pietropolli Charmet 1 , Paolo Stoppa 1 , Santi Giorgianni 11 Dipartimento di Scienze Molecolari e Nanosistemi, Università Ca’ Foscari Venezia,Calle Larga S. Marta 2137, I-30123 Venezia, Italy, tasinato@unive.itTasinato N.Pietropolli CharmetStoppa P.Giorgianni S.Besides being a trace gas relevant for the atmospheric chemistry, sulfur dioxide is also amolecule of proven astrophysical importance. In the Earth's atmosphere it activelyenters in the sulfur cycle and it is one of the main causes of acid rains, while it has alsobeen identified in the interstellar medium, particularly in star forming regions.Due to this twofold interest, the collisional line broadening of sulfur dioxide perturbedby helium, nitrogen and oxygen has been investigated for several ro-vibrationaltransitions belonging to the P and Q branches of the ν 1 normal mode around 9 µm. Thespectra of foreign-perturbed SO 2 have been acquired with a tunable diode laserspectrometer at room temperature varying the gas buffer pressure in the range 5 - 90mbar. The analysis of the recorded spectra has led to the determination of He-, N 2 - andO 2 -broadening coefficients. Among the perturbers considered in this study, N 2 providesthe most efficient collisional relaxation while He produces the weakest damping. SO 2 -air broadening coefficients have also been determined from those obtained for SO 2perturbed by nitrogen and oxygen. Concerning the dependence of the broadeningcoefficients upon the quantum numbers, the present results suggest a weak dependenceon J, while more data are needed in order to assess the K a trend. Work in this directionis in progress.

156 Poster session, H43High-Resolution Spectroscopy of Hexamethylenetetramine (HMT)C 6 N 4 H 12Vincent Boudon 1 , Olivier Pirali 21 Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303 CNRS-Université deBourgogne, 9. Av. A. Savary, BP 47870, F-21078 Dijon Cedex, France,Vincent.Boudon@u-bourgogne.fr; 2 Ligne AILES, – Synchrotron SOLEIL, L’Orme desMerisiers, F-91192 Gif-sur-Yvette, and Institut des Sciences Moléculaires d’Orsay,UMR8214 CNRS-Université Paris-Sud, Bat. 210, 91405 Orsay cedex, France,Olivier.Pirali@synchrotron-soleil.frBoudon V.Pirali O.Hexamethylenetetramine, or HMT (C 6 N 4 H 12 ) is a N-substituted derivative ofadamantane C10H16 which is the smallest sample of the diamondoid molecules family.Thanks to their high stability, diamond-like molecules have long been suspected to bepresent in space [1] (note that diamond nanocrystals are extracted from the Murchinsonmeteorite [2]), and HMT is known to be an abundant residue of UV irradiatedinterstellar ice analogs [3] and might be present in Titan’s atmosphere. Using the BrukerIFS 125 coupled to a multipass cell (absorption path length of 150 m) of the AILESbeamline at SOLEIL, we recorded the IR spectrum of gas phase HMT in the 300–3000cm −1 spectral region with an unapodized resolution 0.001 cm −1 . HMT is a solid powderwith about 0.008 mbar vapour pressure at room temperature. It is a T d molecule (asadamantane) and has 25 vibrational modes from which only 9 are infrared active. Overthe 9 IR active fundamentals, we were able to rotationally resolve the spectra of 6 ofthem.The analysis of all the resolved bands has been performed thanks to the XTDS andSPVIEW softwares developed in Dijon for such molecules [4]. Each band can beconsidered as isolated and we obtained very good fits of line positions, with a root meansquare deviation better than 5 × 10 −4 cm −1 for J values up to 80 or more in every case.As for our recent study concerning adamantane [5], the resulting synthetic spectra mightpermit an active search of this very stable specie in different sources of the interstellarmedium.References[1] W. C. Saslaw and J. E. Gaustad, Nature, 221, 160 (1969)[2] R. S. Lewis et al., Nature, 326, 160 (1987)[3] M. P. Bernstein et al., ApJ, 454, 327 (1995)[4] Ch. Wenger, V. Boudon, M. Rotger, M. Sanzharov and J.-P. Champion, J. Mol.Spectrosc., 251 102–113 (2008).[5] O. Pirali, V. Boudon, J. Oomens, M. Vervloet, J. Chem. Phys., 136, 024310 (2012)

Poster session, H44 157A High Resolution FTIR Spectroscopic Study of Collisional - CooledCHF 3 : Re-Analysis of the Strongly Coupled States v 2 , v 5 , and v 3 +v 6A O. N. Ulenikov 1,2 , E. S. Bekhtereva 1,2 , I. B. Bolotova 1 , S. Albert 1 ,S. Bauerecker 1,3 , H. Hollenstein 1 , and M. Quack 11 Physical Chemistry Laboratory, ETH-Zürich, CH-8093, Zürich, Switzerland; 2 TomskState University, Physics Department, 634050, Tomsk, Russia; 3 Technische UniversitätBraunschweig, D - 38106, Braunschweig, GermanyUlenikov O.N.Bekhtereva E.S.Bolotova I.B.Albert S.Bauerecker S.Hollenstein H.Quack M.The infrared spectrum of CHF 3 is a prototypical spectrum of a classical symmetric topmolecule. Despite a long history 1-8 its rotationally resolved infrared spectrum is poorlyunderstood due to numerous strong interactions. For that reason we have started toreinvestigate the IR spectrum of CHF 3 . In this paper we present an analysis of the stronglycoupled triad of the states v 2 , v 5 , and v 3 +v 6 previously measured and analyzed using FTIRsupersonic jet spectroscopy. 5The high resolution FTIR spectrum of CHF 3 has been measured with the Bruker 125 HRspectrometer using a collisional cooling cell 9 in the regions 1000-3600 and 5800-6800 cm -1at two different temperatures, 120 and 295 K. As the result of analysis of the experimentaldata, transitions with maximum values of the quantum numbers J and K larger than 80 wereassigned to all the bands, v 2 , v 5 , and v 3 +v 6 , that is considerably more transitions than inprevious studies.In our present analysis we start by theoretical estimates of various parameters on the basis ofa known ab initio intramolecular potential function 6 . The equations, which connect the mostimportant interaction parameters with the parameters of the potential function, have beenderived on the basis of operator perturbation theory. This information was used in the fit ofexperimental upper energy levels obtained from the assignment of transitions in theexperimental spectrum. The fit results in a set of parameters which reproduce the initialexperimental data with an accuracy close to the experimental uncertainties.References[1] H. R. Dübal and M. Quack, Chem. Phys. Lett., 80, 439 - 444, 1981.[2] H. R. Dübal and M. Quack, J. Chem. Phys., 81, 3779 - 3791, 1984.[3] G. Graner, and G. Guelachvili, J. Mol. Spectrosc., 107, 215 - 228, 1984.[4] J. P. Champion, and G. Graner, Mol. Phys, 58, 475 - 484, 1986.[5] A. Amrein, M. Quack, and U. Schmitt, Mol. Phys., 60, 237 - 248, 1987.[6] J. Breidung, J. Cosleou, J. Demaison, K. Sarka, and W. Thiel, Mol. Phys., 102,1827 - 1841, 2004.[7] A. Amrein, M. Quack, and U. Schmitt, J. Phys. Chem., 92, 5455 - 5466, 1988.[8] S. Albert, K. Keppler Albert, H. Hollenstein, C. Manca Tanner, and M. Quack inHandbook of High Resolution Spectroscopy, Vol. 1,M. Quack and F. Merkt eds.,Wiley Chichester 2011.[9] S. Albert, S. Bauerecker, M. Quack, and A. Steinlin, Mol. Phys., 105, 541 - 558, 2007.

Invited LecturesISeptember 6, Thursday, 9:00 – 10:30

160 Invited Lectures, I1Reactive and Highly Reactive Species: Characterizing KeyIntermediates in Combustion, Atmospheric, and InterstellarChemistries by Rotational SpectroscopyMcCarthy M.C.Michael C. McCarthyAtomic & Molecular Physics Division, Harvard-Smithsonian Center for Astrophysics,60 Garden Street, Cambridge, MA 02138, USA, mccarthy@cfa.harvard.eduFourier transform microwave spectroscopy of supersonic molecular beams hasdeveloped into a remarkably sensitive technique for studying unstable molecules. It hasproven particularly effective for the detection and characterization of transient speciessuch as radicals and carbenes, and both positively- and negatively-charged molecularions, which are even more reactive once formed, often reacting at the gas-kinetic orLangevin rate. Although laboratory detection remains challenging, the rotationalspectra of several hundred entirely new carbon, silicon, and sulfur molecules have beendetected. Precise molecular geometries have been determined by means of isotopicsubstitution for nearly one-half of the newly found molecules. Many of these speciesare of astronomical interest, and on the basis of the laboratory data, slightly less than10% have been detected in space with large radio telescopes, including anions for thefirst time. A total of six carbon-chain anions have now been detected in rich interstellaror circumstellar sources in the span of five years, and C 6 H — , the most readily observedanion, has now been detected in at least eight astronomical sources, suggesting thatnegatively-charged molecules may be widely distributed in the interstellar gas.This talk will provide a broad overview of our recent work, illustrating with a fewspecific examples the power of our laboratory techniques, and how these techniques canbe applied to detect and characterize key reactive intermediates that are believed to playimportant roles in combustion, atmospheric, and interstellar chemistries. Many of theresults are of general interest to the chemical physics community; they contribute tocomparative studies of bonding between different elements in the Periodic Table,providing further evidence of the rich architecture of the chemical bond; and establishimportant benchmarks for theoretical chemistry. Recent isotopic work on the HOXO(X=C, O, S, N) radicals and the detection of positively-charged species such asnitrogen-protonated nitrous oxide and vinyl cyanide will likely be highlighted.

Invited Lectures, I2 161New Telescopes, New Expectations, Puzzling ResultsEric Herbst 11 University of Virginia, United States, eh2ef@virginia.eduHerbst E.The exciting new spectral results from the Herschel Space Observatory, SOFIA(Stratospheric Observatory for Infrared Astronomy), and ALMA (Atacama LargeMillimeter/Submillimeter Array) among other telescopes are leading astrochemists intoa new era, in which our level of understanding of the molecular universe will bechallenged as never before. New observations of both reasonably well-known andnovel environments with exquisite spatial detail plus vastly increased spectral intensitywill quickly yield a huge amount of data, much of which will require new and moredetailed chemical simulations to understand. Successful simulations, which containboth gas-phase chemistry and chemistry on the surfaces of dust particles, will probablyrequire the coupling of chemistry with both dynamics and heterogeneity. 1 In addition,the role of surface chemistry will have to be better understood, and incorporated intomodels via more exact methods, while exotic gas-phase processes such as radiativeattachment will have to be calculated or measured in the laboratory. In my talk I willemphasize some new results about the interstellar medium that are puzzling toastrochemists, because they are not fully understandable in terms of the environmentswe thought we knew well. These results include a polyatomic chemistry in diffuse(low-density) clouds, the detection of intense spectra from species that should bedestroyed on every collision with H 2, the dominant interstellar molecule, (e.g. OH + ,H 2O + ) and strong spectra from species in similar environments that require H 2 for theirformation (e.g. HF), as well as unusual ortho-to-para ratios, such as the value of 4.8 ±0.5 for H 2O + in the direction of the galactic centre. I will also discuss our current viewsof how the most complex interstellar molecules are formed, and what role chemistryplays in new observations that show different complex molecules in the same starformingregion to often occupy different regions of space. 2References[1] Y. Aikawa, V. Wakelam, R. T. Garrod, E. Herbst, Astrophys. J. 674, 984, 2008[2] E. Herbst, E. F. van Dishoeck, Ann. Rev. Astron. Astrophys. 47, 427, 2009

Poster sessionJSeptember 6, Thursday, 11:00 – 12:30

164 Poster session, J1Synthesis, Characterization, Antimicrobial and Cytotoxic Studies onsome Novel Transition Metal Complexes of Schiff base Ligand derivedfrom Sulfadiazine with Molecular Orbital calculationsBadr A. Elsayed. 1 , Ahmed A. El-Henawy 2Elsayed B.A.El-Henawy A.A.1 Chemistry Dept. Faculty of Science, Al-Azhar University, Nasr City, Cairo, Egypt,badrelsayed@gmail.com; 2 Chemistry Dept. Faculty of Science, Al-Azhar University,Nasr City, Cairo, Egypt, elhenawysci@gmail.comSome selected solid complexes of the Schiff base ligand HL derived fromSulfadiazine with Co(II), Ni(II) and Cu(II) ions were synthesized and characterized byMicro-analysis, FTIR, Electronic, Mass, and ESR Spectral Analyses, Magneticsusceptibility and Molar Conductance Measurements. The disappearance of ν(O-H)hydroxyl band of the phenolic and the lowering shift of the stretching frequency of theν(CH=N) azomethine band in the ligand after complexation, indicated the coordinationthrough the phenolic oxygen atom (after deprotonation) and azomethine nitrogen atomrespectively of the Schiff base ligand HL. The lower values of molar conductanceindicate the non-electrolytic nature of these complexes. The ESR spectrum of the HLcopper complex has octahedral geometry. The molecular structures of the investigatedcompounds were studied by PM3 method, also the heat of formations, HOMO, LUMOand dipole moments were calculated to confirm the geometry of the ligand and the it'scomplexes. The antimicrobial screening of the synthesized compounds HL and itscomplexes 1-3 were investigated. The Schiff base ligand HL showed weaker tosignificant activity against one or more bacterial and fungal strains. In most of the caseshigher activities were exhibited upon coordination with metal ions(II). In addition,calculations in silico, the Pharmacokinetic parameters have promising features forapplying the ligand as drug.

Poster session, J2 165Effective rotational Hamiltonian (ERHAM) for high-resolutioninfrared spectra of molecules with internal rotorsPeter Groner 1 , Sieghard Albert 2 , Martin Quack 21 Department of Chemistry, University of Missouri - Kansas City, Kansas City, MO64110, USA, gronerp@umkc.edu;2 Physical Chemistry, ETH Zürich, CH-9092 Zurich, SwitzerlandGroner P.Albert S.Quack M.The effective rotational Hamiltonian for molecules with one or two periodic largeamplitudemotions 1 implemented in program ERHAM has been adapted to enableprediction and least-squares fits of rotationally resolved transitions in vibration-rotationspectra in the infrared region. The modified program is currently applied to assign theν 10 band of methyl formate at 925 cm -1 that has been measured at ETH in Zurich on theIFS125 Bruker prototype ZP 2001 FTIR spectrometer 2 at a resolution of 0.001 cm -1 . Anexternal glass cell with an optical path length of 3 m contained the sample, and 150interferograms were averaged. Right now it looks as if the splitting due to internalrotation into A and E components were a little too small to be resolved sufficiently for asatisfactory analysis.References[1] P Groner, J. Chem Phys. 107, 4483, 1997[2] S. Albert, M. Quack, ChemPhysChem, 8, 1271, 2007

166 Poster session, J3Radio Search for H 2 CCC toward HD 183143 as a Candidate for aDiffuse Interstellar Band CarrierMitsunori Araki 1 , Shuro Takano 2 , Hiromichi Yamabe 1 , Koichi Tsukiyama 1 ,Nobuhiko Kuze 31 Department of Chemistry, Faculty of Science Division I, Tokyo University of Science,Japan, araki@rs.kagu.tus.ac.jp;2 Nobeyama Radio Observatory and Department of Astronomical Science,The Graduate University for Advanced Studies (Sokendai), Japan;3 Department of Materials and Life Sciences, Faculty of Science and Technology,Sophia University, JapanAraki M.Takano S.Yamabe H.Tsukiyama K.Kuze N.In order to clarify the authenticity of a recently proposed identification of H 2 CCC(linear-C 3 H 2 ) as a diffuse interstellar band carrier, 1 we searched for the rotationaltransition of H 2 CCC at a frequency of 103 GHz toward HD 183143 using a 45-mtelescope at the Nobeyama Radio Observatory. 2 Although an rms noise level of 32 mKin the antenna temperature, T * A , was achieved, detection of H 2 CCC was unsuccessful,producing a 3 σ upper limit corresponding to a column density of 2.0 × 10 13 cm −2 . Theupper limit indicates that the contribution of H 2 CCC to the diffuse interstellar band at5450 Å toward HD 183143 is less than 1/25; thus, it is unlikely that the laboratorybands of the B 1 B 1 –X 1 A 1 transition of H 2 CCC and the diffuse interstellar bands at 5450Å (and also 4881 Å) toward HD 183143 are related.Fig. 1: Spectrum at the line position of H 2 CCC searched toward HD 183143.Solid vertical lines indicate positions of the two velocity components of CH. Solidcurve shows a line profile of H 2 CCC simulated in arbitrary intensity. Two downwardconvex structures in this curve are frequency switching effects.References[1] J. P. Maier, G. A. H. Walker, D. A. Bohlender, F. J. Mazzotti, R. Raghunandan, J.Fulara, I. Garkusha, A. Nagy, ApJ, 726, 41 2011[2] M. Araki, S. Takano, H. Yamabe, K. Tsukiyama, N. Kuze, ApJL, submitted, 2012

Poster session, J4 167Zeeman effects in open-shell van der Waals complexesSarantos Marinakis 1 , Brian J. Howard 11 Department of Chemistry, The Physical and Theoretical Chemistry Laboratory,University of Oxford, South Parks Road, Oxford, OX1 3QZ, United Kingdom,sarandis.marinakis@chem.ox.ac.uk;Marinakis S.Howard B.J.Nitric oxide (NO) molecules play a key role in atmospheric phenomena, interstellarspace and combustion. In biological systems, NO plays a significant beneficial role in avariety of processes including vascular relaxation, anti-tumour and anti-pathogenresponse, mitochondrial respiration, and it is a ubiquitous signalling molecule in thecardiovascular system (Nobel Prize in Physiology and Medicine (1998). However,detailed studies of NO complexes are required for a quantitative modelling of thesemedia.The aim of the present work is to study the lower bound states of Rg-NO open-shell vander Waals complexes using Fourier Transform Microwave Spectroscopy (FTMS). Theexperiments employ a pulsed supersonic expansion of gas mixture (Ne/NO) into aFabry-Perot cavity. The frequency range covered the region between 6 and 18 GHz.Three pairs of mutually perpendicular Helmholtz coils were used to generate a near-nullfield in the centre of spectrometer. In this way, magnetic-field-free spectra wererecorded, and we report here some new transitions not observed in the first FTMS studyof NeNO 1 . Our results are analysed using a rigid model, and a dynamical one, whichtakes into account the large amplitude vibrational motion.In addition to this, we present the first systematic study of magnetic effects on thiscomplex. In this case, the Helmholtz coils were used to augment the Earth’s magneticfield and spectra up to 3.6 Gauss were recorded. The effect of weak magnetic fields wasexamined using two geometries: a) the magnetic field being parallel to the electric field(thus allowing ΔΜ F =0 transitions), b) the magnetic field being perpendicular to theelectric field (thus allowing ΔΜ F =±1 transitions). There are no previous studies onmagnetic properties of complexes of open shell molecules that need multiple potentialenergy surfaces (PESs) to be described, and especially with hyperfine resolution. Suchmeasurements could provide additional information on the nature of the intermolecularpotential surface, and especially on the difference potential. The absolute values for theg-factors for many rotational levels have been obtained and their rotational dependenceis discussed 2 .We hope that our work will inspire further quantitative work in weak magnetic effectsof free radicals complexes.References[1] Y. Sumiyoshi, Y. Endo, J. Phys. Chem. A 114, 4798, 2010[2] S. Marinakis, B. J. Howard, manuscript in preparation

168 Poster session, J5N 2 -, O 2 - and air-broadening coefficients of lines in the ν2band of13 C 16 O 2 at room temperatureKongolo Tshikala P. 1 , Lepère M. 1Kongolo Tshikala P.Lepere M.1 Laboratoire Lasers et Spectroscopies (LLS), Research centre in Physics of Matter andRadiation (PMR), University of Namur (FUNDP), Belgium,pardaillan.kongolotshikala@fundp.ac.beUsing a high resolution tunable diode-laser spectrometer 1 , N 2 - and O 2 -broadeningcoefficients have been measured for twelve lines in the ν 2 band of 13 C 16 O 2 at roomtemperature. Three lines understudies belong to R-branch and nine others to Q-branch.Their frequencies are comprised between 649 and 676 cm -1 . The air-broadeningcoefficients have been obtained from these measurements.For each line, we have recorded spectra at 5 pressures of the perturber. The collisionalhalf-widths of line at each pressure have been obtained by fitting on the experimentalprofile, the Voigt 2 lineshape, but also the Rautian and Sobel’man 3 and Galatry 4 models.From these results, we have deduced the collisional broadening coefficient of each linewhich corresponds to the slope of the best straight line obtained from a linearregression. Our results deduced from Voigt fits have been compared with the valuesgiven in the HITRAN 5 data base.References[1] L. Fissiaux, G. Blanquet, M. Lepère, J Quant. Spectrosc. Radiat. Transfer, 113,1233, 2012[2] B.-H. Armstrong, J Quant. Spectrosc. Radiat. Transfer 7, 61, 1967[3] S.G. Rautian, I.I Sobel’man, Sov. Phys. Usp Engl Trans 9, 701, 1967[4] L. Galatry, Phys. Rev. 122, 1218, 1960[5] L.S. Rothman, I.E. Gordon, A. Barbe, D. Chris Benner, P.F. Bernath, et al., TheHITRAN 2008 molecular spectroscopic database, J. Quant. Spectrosc. Radiat. Transfer110, 533-572 (2009)

Poster session, J6 169High-temperature pulsed source of Cd 2 and CdRg molecules insupersonic beamTomasz Urbanczyk 1 , Jaroslaw Koperski 2Smoluchowski Institute of Physics, Jagiellonian University, Krakow, Poland1 tomek.urbanczyk@uj.edu.pl; 2 ufkopers@cyf-kr.edu.plUrbanczyk T.Koperski J.We present an all-metal pulsed source of supersonic molecular beam of Cd 2 and CdRg(Rg=rare gas) van der Waals molecules which operates at temperatures and carrier gasstagnation pressures up to 1000K and 8 bar, respectively.Fig. 1: High-temperature pulsed source: a) cross section, b) 3D view.Scheme of the source is presented in Fig. 1. The source was applied for production andspectroscopy of Cd 2 and CdRg molecules. Simulations of the recorded LIF excitationspectra (Fig. 2) show that the rotational temperature of produced molecules is about 3K.In the future the source will be incorporated into an experiment dedicated to realizationof an entanglement between 111 Cd atoms produced via dissociation of ( 111 Cd) 2molecule. 1 30675 30690 30705 30720 30735 30750 30765aLIF intensity [arb. units]bcdlaser frequency [cm -1 ]Fig. 2: a) and c) LIF excitation spectra of CdAr and Cd 2 recorded usingB 3 1(5 3 P 1 )←X 1 0 + (5 1 S 0 ) and b 3 0 + u (5 3 P 1 )←X 1 0 + g (5 1 S 0 ) transitions, respectively, underdifferent conditions of the detection. b) and d): simulations of the spectra shown in a)and c), respectively.References[1] J. Koperski, M. Strojecki, M. Krośnicki, T. Urbańczyk, J. Phys. Chem. A 115,6851, 2011

170 Poster session, J7Quantum-classical Rydberg electron dynamics in a polar moleculeP. John Shepherd 1 , Vladislav E. Chernov 2,3 , Dmitry L. Dorofeev 3 , M.Yu. Knyazev 31 School of Physics, University of Exeter, Stocker Road, Exeter, UK, EX4 4QL,p.j.shepherd@exeter.ac.uk; 2 J.Heyrovský Institute of Chemical Physic, Praha 8,Dolejškova 3, 18200, chernov@jh-inst.cas.cz; 3 Voronezh State University, Voronezh394006, Russia, e-mail: chernov@niif.vsu.ruShepherd P.J.Chernov V.E.Dorofeev D.L.Knyazev M.Yu.The classical picture of the coupling between the electronic and rotational degrees offreedom for molecular Rydberg states has proved effective in the analysis of a wide rangeof phenomena, such as chaotic auto-ionization of molecular Rydberg states [1] and timeevolution of Rydberg wave packets [2]. The quantum description of a Rydberg electron ina polar molecule is based on the exactly solvable [3] “Coulomb + point dipole”Hamiltonian. Besides the projection of the electron orbital angular momentum on to thedipole axis, the noninteger quasi-angular momentum l , ( d) l l, ( d), wherel, ( d)is the quantum defect), is the conserved quantum number appearing in the2 2eigenvalue ( 1)of the nonspherical operator L 2dcoswith eigenvaluesenumerated by the integer l. The classical Hamiltonian can be written in terms of the actionvariables as2 21( I I) 3I2Hel 2Ir I I , ( d) 2 ,where, for small d, , ( d)d is the54( I I)classical counterpart of the quantum defect l, ( d). It is remarkable that for small d theycoincide for large (quasiclassical) I I[3].The dynamics of very high Rydberg states displays rotational–electronic nonadiabaticinteractions (l-decoupling [4], or inverse Born–Oppenheimer dynamics corresponding totransition from Hund cases a, b to case d [5]). The criterion for breakdown of the rotationalBorn–Oppenheimer approximation is the same in the quantum and the classical picture: thecore rotation frequency B N should be high compared with the precession frequency p(not with the Keplerian frequency K ), i.e., the rotational l-decoupling can occur at2effective quantum numbers 1 3* Δ Z B N , where Δ l 1, l, . Sincethe quantum defects of high-l Rydberg levels are small, the * values can be lower thanthose often used [4,5] when one assumes Δ 1.References[1] F. Benvenuto, G. Casati, D. L. Shepelyansky, Phys. Rev. Lett. 72, 1818 (1994)[2] H. H. Fielding, Ann. Rev. Phys. Chem. 56, 91 (2005)[3] B. A. Zon, Zh. Eksp. Teor. Fiz. 102, 36 (1992) [Sov. Phys. JETP 75, 19 (1992)]; J. K.G. Watson, Mol. Phys. 81, 227 (1994)[4] R. W. Field, C.M. Gittins, N. A. Harris, Ch. Jungen, J. Chem. Phys. 122, 184314(2005)[5] B. A. Zon, Phys. Lett. A203, 373 (1995); A.V. Danilyan, V.E. Chernov, Opt.Spectrosc. 104, 21 (2008)

Poster session, J8 171CO 2 broadening and shift coefficients for the 2–0 band of COand influence on the inversion of SOIR spectraM. Tudorie, 1 S. Robert, 2 T. Földes, 1 A. Mahieux, 2 R. Drummond, 2V. Wilquet, 2 A. C. Vandaele 2 and J. Vander Auwera 11 Service de Chimie Quantique et Photophysique, C.P. 160/09, Université Libre deBruxelles, 50 avenue F.D. Roosevelt, B-1050 Brussels, Belgium, jauwera@ulb.ac.be;2 Planetary Aeronomy Division, Belgian Institute for Space Aeronomy, 3 AvenueCirculaire, B-1180 Brussels, Belgium, severine.robert@aeronomie.beCarbon monoxide is present in the atmosphere of Venus and Mars, as observed for thefirst time by Connes et al. 1 and Kaplan et al., 2 respectively. More recent CO spectrawere recorded in the 2.2 and 4.3 μm region 3,4 by the SOIR (Solar Occultation in theInfraRed) instrument onboard the ESA Venus Express spacecraft 5 and by the PFS(Planetary Fourier Spectrometer) instrument onboard the ESA Mars Expressspacecraft. 6 As carbon dioxide is the predominant species in these atmospheres,retrievals of CO concentrations from SOIR spectra require knowledge of CO 2broadening and shift coefficients 7 and their temperature dependence.We recorded spectra of CO/CO 2 mixtures at 284, 272, 255 and 240 K and totalpressures between 120 and 900 Torr, using a Bruker IFS125HR Fourier transformspectrometer. We measured CO 2 pressure broadening and shift coefficients of lines inthe 2–0 band of CO near 2.3 μm, using a multi-spectrum non-linear least squares fittingprocedure. 8 The analysis put forward the necessity to consider speed dependenceeffects, and possibly line mixing effects, on the Voigt profile.With a resolution of 0.12 cm –1 , the highest onboard Venus Express, SOIR may besensitive enough to study line profiles. The line broadening parameters measured in thepresent work have been used to fit SOIR spectra with the ASIMAT code. 9 The results interms of retrieved densities and temperatures will be compared with those obtainedusing HITRAN2008. 10Tudorie M.Robert S.Foldes T.Mahieux A.Drummond R.Wilquet V.Vandaele A.C.Vander Auwera J.References[1] P. Connes, J. Connes, L.D. Kaplan, W.S. Benedict, Astrophys. J. 152, 731, 1968.[2] L.D. Kaplan, J. Connes, P. Connes, Astrophys. J. 157, L187, 1969.[3] J.L. Bertaux, A.C. Vandaele et al., Nature 450, 646, 2007.[4] A.C. Vandaele, M. De Mazière et al., J. Geophys. Res. 113, E00B23, 2008.[5] D. Nevejans, E. Neefs et al., Appl. Opt. 45, 5191, 2006.[6] G. Sindoni, V. Formisano, A. Geminale, Planet. Space Sci. 59, 149, 2011.[7] K. Sung and P. Varanasi, JQSRT 91, 319, 2005.[8] M. Tudorie, T. Földes, A.C. Vandaele, J. Vander Auwera, JQSRT 113, 1092, 2012.[9] A. Mahieux, A.C. Vandaele et al., J. Geophys. Res. 115, E12014, 2010.[10] L.S. Rothman, I. Gordon et al., JQSRT 110, 533, 2009.AcknowledgmentsFinancial support from the Fonds de la Recherche Scientifique (F.R.S.-FNRS, Belgium,contract FRFC), the Action de Recherches Concertées of the Communauté française deBelgique, the Belgian Federal Science Policy Office (contract SD/CS/07A, AdvancedExploitation of Ground-Based Measurements for Atmospheric Chemistry and Climateapplications – II), and the European Space Agency (ESA, PRODEX program, contracts C90268, 90113, and 17645) is gratefully acknowledged.

172 Poster session, J9On the ECS formalism applied to 60-GHz oxygen absorption bandprofile.Dmitriy Makarov 1 , Christian Boulet 21Institute of Applied Physics, Russia, dmak@appl.sci-nnov.ru;2Institut des Sciences Moleculaires d'Orsay, France, christian.boulet@u-psud.frMakarov D.Boulet C.Absorption profile of the 60-GHz molecular oxygen band, which is widely used foratmosphere remote sensing, wireless communications and other applications, isformed by overlapping profiles of fine structure transitions. It is shown that collisionalcoupling has noticeable effect upon the band absorption profile 1 and should be takeninto account in radiation propagation models.Absorption profile influenced by collisional effects is usually described by expressionincluding collisional relaxation matrix W 2,3 . As far as mentioned expression includesmatrix inversion, it is possible to calculate model profile of the band at least in twoways: the first way is using direct numerical inversion, the second one is usinganalytical expression based on the approximation methods 3 .In current study, the ECS formalism 4 is used to calculate relaxation matrix elements inthe same way that in 5 . Within ECS approach, W matrix elements are calculatedthrough the expression having three parameters. Advantage of the ECS formalism inapplication to collisional coupling of lines in 60-GHz band is absence of constraintson the relaxation matrix structure and features of coupling between individualbranches forming the band. Absorption profile is calculated using numericalinversion. Earlier obtained experimental data on the molecular oxygen 60-GHz bandabsorption profile at temperatures from -30 to +60 o C at atmosphere pressure 6 wereprocessed with the ECS model profile. For each temperature ECS relaxation matrixparameters values were determined by fitting model profile to the experimental one,temperature dependencies of the parameters were plotted. Using ECS formalism for60-GHz band absorption profile modelling allows further increase of the modellingaccuracy in comparison to previously developed second-order MPM extension6 in thewhole temperature range from -30 to +60 o C where the measurements were carriedout, and gives more thorough performance of coupling between the fine-structurelines of molecular oxygen 7 .The work is partially supported by RFBR grants 12-02-00059-а, 12-05-00309-а.References[1] P.W. Rosenkranz, IEEE Transactions on Antennas and Propagation 23(4), 498-506, 1975[2] R.G. Gordon, J. Chem. Phys. 46(2), 448-455, 1967[3] E.W. Smith, J. Chem. Phys. 74(12), 6658-6673, 1981[4] A.E. DePristo, S.D. Augustin, R. Ramaswamy, H. Rabitz, J. Chem. Phys. 71, 850-865, 1979[5] H. Tran, C. Boulet, J.-M. Hartmann, J. Geophys. Research. 11, D15210, 2006[6] D.S. Makarov, M.Yu. Tretyakov, P.W. Rosenkranz, J. Quant. Spect. Rad. Transfer112(9), 1420-1428, 2011[7] C.Boulet, D.S. Makarov, in preparation

Poster session, J10 173Conformational Flexibility of Tropanes: The Rotational Spectrum ofPseudo-PelletierineMontserrat Vallejo 1 , Patricia Écija 2 , Emilio J. Cocinero 2 , Alberto Lesarri 1 ,Francisco J. Basterretxea 2 , José A. Fernández 2 , Fernando Castaño 21 Departamento de Química Física y Química Inorgánica, Facultad de Ciencias,Universidad de Valladolid, 47011 Valladolid (Spain); lesarri@qf.uva.es2 Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad delPaís Vasco, Ap. 544, 48080 Bilbao (Spain); emiliojose.cocinero@ehu.esVallejo M.Ecija P.Cocinero E.J.Lesarri A.Basterretxea F.J.Fernandez J.A.Castano F.Following previous studies on tropinone, 1 scopine and scopoline 2 we analyzed here theconformational properties and structure of pseudo-pelletierine (9-methyl-9-azabicyclo[3.3.1]nonan-3-one) using rotational spectroscopy. Pseudo-pelletierine is anazabicycle with two fused six-membered rings, where the N-methyl group can produceinverting axial o equatorial conformations. Both conformers were detected in asupersonic jet expansion when probed with a Balle-Flygare-type FT-MW spectrometer.Unlike tropinone, where the most stable conformer was equatorial, the axial species wasfound dominant for pseudo-pelletierine. All monosubstituted isotopic species ( 13 C, 15 N,18 O) were positively identified for the axial conformer, leading to an accuratedetermination of the effective and substitution structures of the molecule. An estimationof conformational populations was derived from relative intensities. Ab initio (MP2) andDFT (M06-2X, B3LYP) calculations supplemented the experimental work.Fig. 1: The two inverting conformations of pseudo-pelletierine: a) Axial (most stable);b) Equatorial.[1] E. J. Cocinero, A. Lesarri, P. Écija, J.-U. Grabow, J. A. Fernández, F. Castaño, Phys.Chem. Chem. Phys. 2010, 49, 4503.[2] E. J. Cocinero, A. Lesarri, P. Écija, F. J. Basterretxea, J. A. Fernández, F. Castaño,submitted.

174 Poster session, J11Measurement of hyperfine structure and permanent electric dipolemoments in the electronic spectrum of iridium monohydride andmonodeuterideC. Linton 1 , A. D. Granger 1 , A. G. Adam 1 , S. E. Frey 2 , A. Le 2 , T. C. Steimle 21 University of New Brunswick, Canada, colinton@unb.ca2 Arizona State University, USA, tsteimle@asu.eduLinton C.Granger A.D.Adam A.G.Frey S.E.Le A.Steimle T.C.High resolution spectra of 3 Φ 4 - X 3 Φ 4 transitions of IrH and IrD were obtained using thelaser ablation spectrometer at Arizona State University. With linewidths lower than 50MHz, hyperfine structure due to the nuclear spin (I = 3/2) of both iridium isotopes 193 Irand 191 Ir was resolved. Using the optical Stark effect, which examined the tuningproperties of the hyperfine lines when an external electric field was applied, permanentdipole moments were determined for both electronic states. The interpretation of thehyperfine parameters and dipole moments in terms of the insights they provide into theelectron configurations of the two electronic states will be discussed and the results willbe compared with isovalent molecules , CoH and RhH, in the same group.

Poster session, J12 175Non-empirical spectroscopic models derived from potential and dipolesurfaces via high-order contact transformations:status of the MOL_CT program suiteVladimir Tyuterev 1 , Sergei Tashkun 2 , Michael Rey 1 , Thibault Delahaye 1 ,Roman Kochanov 2,1 , Andrei Nikitin 2,1 , Julien Lamouroux 31 GSMA, Université de Reims, France, vladimir.tyuterev@univ-reims.fr,michael.rey@univ-reims.fr, thibault.delahaye@etudiant.univ-reims.fr, 2 LTS, Zuev Institute ofAtmospheric Optics, Tomsk, Russia tashkun@rambler.ru, roman2400@rambler.ru ,avn@lts.iao.ru, 3 EEAS Department, University of Massachusetts Lowell, USA,julien_lamouroux@uml.eduTyuterev V.Tashkun S.Rey M.Delahaye T.Kochanov R.Nikitin A.Lamouroux J.Effective Hamiltonians (EH) and dipole transition moment operators (DTM) are widely usedin many domains of chemistry, physics and molecular spectroscopy. The MOL_CT programpackage 1,2 aims at building accurate effective models of strongly interacting vibration-rotationstates for molecular spectroscopy and dynamics using a generalised formulation of ContactTransformations (CT) 3 . In practical terms CTs provide links between molecular potentialenergy surface and effective constants involved in empirical EH models. CTs also apply toother molecular properties relating dipole moment surfaces with effective transition momentband parameters. Recent advances in the algebra of vibration-rotation transformationsaccounting for symmetry properties 4 allow an extension of MOL_CT calculations for higherorders and for number of atoms. Convergence of CT calculations and comparison withobserved data with examples on ozone, hydrogen sulphide, phosphine, methane using recentPES 5,6 will be discussed. Predictions of ‘dark’ vibration states not yet detected viaspectroscopic experiments and of resonance coupling parameters allowed determining arobust EH model 7 for the high-resolution data reduction.References[1] Vl.G. Tyuterev, S. A. Tashkun, H.Seghir, SPIE, Issue N° 5311, 164 (2004)[2] J. Lamouroux, S.A. Tashkun and Vl.G. Tyuterev, Chem. Phys. Lett., 452, 225 (2008)[3] Vl. G. Tyuterev, V. I. Perevalov, Chem. Phys. Lett. 74, 494 (1980)[4] M. Rey, A.Nikitin, Vl.G.Tyuterev, Mol.Phys. 108, 2121 (2010)[5] A.V. Nikitin, F.Holka, Vl.G. Tyuterev, J. Fremont, J. Chem. Phys., 130, 244312 (2009)[6] A.Nikitin, M.Rey, Vl.G.Tyuterev, Chem.Phys.Lett., 501, 179 (2011)[7] A. Barbe, M.-R.DeBacker, E.Starikova et al , JQSRT, 113 829 (2012)

176 Poster session, J13Review of the recent and future extensions of the HITRAN database toaid remote sensing of diverse planetary atmospheresLaurence S. Rothman, Iouli E. Gordon, Gang LiHarvard-Smithsonian Center for AstrophysicsAtomic and Molecular Physics Division60 Garden St, Cambridge MA 02138, USALRothman@cfa.Harvard.eduRothman L.S.Gordon I.E.Li G.The study of the spectroscopic signatures of planetary atmospheres is a powerful toolfor extracting detailed information concerning their constituents and thermodynamicproperties. The HITRAN molecular spectroscopic database has traditionally servedresearchers involved with terrestrial atmospheric problems, such as remote sensing ofconstituents in the atmosphere, pollution monitoring at the surface, and numerousenvironmental issues. In collaboration with laboratories across the globe, an extensiveeffort is currently underway to extend the HITRAN database to have capabilities forinvestigating a variety of planetary atmospheres. Spectroscopic parameters for gasesand spectral bands of molecules that are germane to the studies of planetaryatmospheres are being assembled. These parameters include the types of data that havealready been considered for transmission and radiance algorithms, such as line position,intensity, broadening coefficients, lower-state energies, and temperature dependencevalues. A major accomplishment of the effort has been the assembly and recent releaseof the HITEMP database, 1 which archives spectral parameters suitable for simulatinghigh-temperature and NLTE spectra for H 2 O, CO 2 , CO, NO and OH in the gas phase.A number of new molecules, including H 2 , CS, C 4 H 2 , HC 3 N, and C 2 N 2 are beingincorporated for the HITRAN2012 release of the database, while several othermolecules are pending. For some of the molecules, additional parameters, beyond thosecurrently considered for the terrestrial atmosphere, will be archived. Examples arecollision-broadened half widths due to various foreign partners, collision-inducedabsorption, and temperature dependence factors. Collision-induced absorption data forH 2 –H 2 , H 2 –N 2 , H 2 –He, H 2 –CH 4 , CH 4 –CH 4 , N 2 –N 2 , N 2 –O 2 , O 2 –O 2 , O 2 –CO 2 and N 2 –CH 4 were also recently released. 2 Partition sums, that are necessary for applications at awide range of temperatures, have recently been calculated for a variety of molecules ofplanetary interest. Current accomplishments and future efforts will be reviewed._______________________________This effort is supported by the NASA Planetary Atmospheres program, under the grantNNX10AB94G.References[1] L.S. Rothman, I.E. Gordon, R.J. Barber, H. Dothe, R.R. Gamache, A. Goldman, V.Perevalov, S.A. Tashkun, J. Tennyson, “HITEMP, the High-Temperature MolecularSpectroscopic Database,” J. Quant. Spectrosc. and Rad. Transfer 111, 2139-2150(2010).[2] C. Richard, I.E. Gordon, L.S. Rothman, M. Abel, L. Frommhold, M. Gustafsson, J.-M. Hartmann, C. Hermans, W.J. Lafferty, G. Orton, K.M. Smith, H. Tran, “New sectionof the HITRAN database: Collision-Induced Absorption (CIA),” J. Quant. Spectrosc.and Rad. Transfer 113, 1276-1285 (2012).

Poster session, J14 177Diode laser absorption spectrum of hot bands of C 2 HD near 2ν 1Gii G. Brougher 1 , Richard C. Cramer 1 , Thomas P. Dannenhoffer 1 , Kathleen E.Davis 1 , Ryan M. Everett 1 , Christopher J. Evoniuk 1 , John L. Hardwick 2 , JesseHuang 1 , Graham S. O'Brien Johnson 1 , Logan G. Kostur 1 , Ivan Lyubimov 1 ,Spencer J. Robertson 1 , Michael J. Sidener 11 Department of Chemistry, University of Oregon, Eugene, OR USA; 2 Department ofChemistry, University of Oregon, Eugene, OR USA, hardwick@uoregon.eduThe spectrum of C 2HD has been recorded in the 2ν 1 region near 6500 cm -1 attemperatures of 195, 295, 395, and 495 K using an external cavity diode laserspectrometer. The lower temperatures were recorded using a Herriott cell with a 50 mpath length. Sequence bands in the bending vibration were assigned for up to twoquanta of the ν 4 and ν 5 bending vibrations. Combination differences obtained from therecent work of Predoi-Cross et al. 1 were reproduced with a typical accuracy of 0.0005cm -1 for the ν 4 and ν 5 hot bands, while the combination differences for the unusuallyweak 2ν 1+2ν 5–2ν 5 band were almost an order of magnitude poorer. The 2ν 1+ν 4+ν 5 bandof C 2D 2 was observed as an impurity at 6381 cm -1 .Brougher G.G.Cramer R.C.Dannenhoffer T.P.Davis K.E.Everett R.M.Evoniuk C.J.Hardwick J.L.Huang J.O’Brien JohnsonKostur L.G.Lyubimov I.Robertson S.J.Sidener M.J.Fig. 1: A segment of the 12 C 2HD spectrum recorded at 195K (upper trace) and 373K(lower). The features labeled "A" are part of the R branch of the 2ν 1+ν 4–ν 4 band, whilethose labeled "B" belong to the R branch of the 2ν 1+ν 5–ν 5 band.AcknowledgementThis work was a class project of the Physical Chemistry Laboratory at the University ofOregon. The authors are grateful to the University of Oregon and the Department ofChemistry Instructional Laboratories for their support.References[1] A. Predoi-Cross, M. Herman, L. Fusina, G. Di Lonardo, Mol. Phys. 109, 559 (2011).

178 Poster session, J15Halogen bond and hindered motions in freons by microwavespectroscopyLuca Evangelisti 1 , Gang Feng 1 , Qian Gou 1 , Jens-Uwe Grabow 2 , Walther Caminati 11 Dipartimento di Chimica “G. Ciamician”, Università di Bologna, Italy,luca.evangelisti6@unibo.it; 2 Lehrgebiet Physikalische Chemie A, Institut fϋrPhysikalische Chemie und Elektrochemie, Universtät Hannover, Germany.Evangelisti L.Feng G.Gou Q.Grabow J.-U.Caminati W.The term “halogen bonding” is used in analogy with the better-known hydrogenbonding, with which halogen bonding shares numerous properties. 1 It is the noncovalentinteraction where halogen atoms function as electrophilic species and, actually, it has animpact on all research fields where the control of intermolecular recognition and selfassemblyprocesses plays a key role. 2 In CFCs, both, hydrogen and halogen bond arepossible. 3 We measured several complexes of CFCs using a Balle-Flygare FTMWspectrometer. Several kinds of 1:1 adducts (with Cl···O, F····O, F···N, F···C bonds) arereported (see for example, Figure 1). The gas sample containing a small percentage ofeach precursor in a balance of helium atmosphere. In addition, information on theinternal dynamics has been obtained. Ab initio calculation (MP2 level of electroncorrelation and 6-311++G** basis set) have been carried out in order to obtaininformation about the structure and relative stability.Fig. 1: Molecular sketch of some CFCs complexes.References[1] P. Metrangolo, G. Resnati, Science, 321, 918, 2008.[2] A.C. Legon Phys. Chem. Chem. Phys. 12, 7736, 2010.[3] L. Evangelisti, F. Gang, P. Ecija, E. J. Cocinero, F. Castano, W. Caminati, Angew.Chem. Int. Ed. 50, 7807, 2011.

Poster session, J16 179Theoretical description of the lowest-lying electronic states of LuOJoumana Assaf 1,2 , Sylvie Magnier 1 , Fadia Taher 3 , Fouad El Haj Hassan 31 Laboratoire de Physique des Lasers, Atomes et Molécules - Université des Scienceset Technologies - Lille 1, France, joumana.assaf@ed.univ-lille1.fr,sylvie.magnier@univ-lille1.fr; 2 Ecole Doctorale des Sciences et Technologies, Lebanon;3 Lebanese University, Lebanon, taherfadia@yahoo.frAssaf J.Magnier S.El HajTaher F.Since its detection in the solar spectrum by Den Hartog et al.[1] in 1997 and morerecently, in the metal-poor galactic halo stars CS22892-052 [2] and CS31062-050 [3],the spectroscopy of Lutetium diatomic molecules is presently the subject of variousexperimental and theoretical investigations and the most recent observations concernLuF, LuCL [4] and LuO [5].Despite its use in the identification of the presence of rare earth oxides in staratmospheres and interstellar medium, spectroscopy of the lutetium monoxide LuO ispractically unknown both experimentally and theoretically [6-7]. Rotational spectra ofthe ground state have been observed for the first time in 2011, through Fouriertransform microwave spectroscopy by Cooke et al. [5] and this leads to a precisedetermination of spectroscopic constants and several hyperfine parameters. In the caseof excited states, no data are available in literature and calculations are now required.Being involved in the theoretical description of such molecules through ab-initiomethods [8], we present here a detailed study of the Lutetium monoxide. Potentialenergy curves have been determined for the ground state and the first 12 2,4 Λ (+/-)electronic states in a range of 1.20-2.20 Å through State-Averaged Complete ActiveSpace Self Consistent Field (CASSCF) and MultiReference Configurations Interaction(MRCI) methods including Davidson corrections. Transition dipole moments have beenalso calculated for these states, in the same range of internuclear distances R. Bothresults will be presented and discussed at the conference.References[1] E.A. Den Hartog, J.J. Curry, M.E. Wickliffe, J.E. Lawer, Solar Phys. 178, 239, 1997[2] C. Sneden, J.J. Cowan, J.E. Lawler, I.I. Evans, S. Burles, T.C. Beers, F. Primas, V.Hill, J.W. Truran, G.M. Fuller, B. Pfeiffer, K.L. Kratz, Astrophys. J. 591, 936, 2003[3] J.A. Johnson, M. Bolte, Astrophys. J. 605, 462, 2004[4] S.A. Cooke, C. Krumrey, M.C.L. Gerry, Phys. Chem. Chem. Phys. 7, 2570, 2005[5] S.A. Cooke, C. Krumrey, M.C.L. Gerry, J. Mol. Spec. 267, 108, 2011[6] R. Bacis, A. Bernard, Can. J. phys. 51, 648, 1973[7] Z.J. Wu, W.Guan, J.Meng, Z.M. Su, J. Cluster Sciences 18, 444, 2007[8] Y. Hamade, F. Taher, M. Choueib, Y. Monteil, Can. J. Phys. 87, 1163, 2009.

180 Poster session, J17Multispectrum fitting to determine line parameters with temperaturedependence for the 2←0 bands of 12 C 16 O, 13 C 16 O, and 12 C 18 OV. Malathy Devi 1 , D. Chris Benner 1 , Mary Ann H. Smith 2 , Arlan W. Mantz 3 ,Keeyoon Sung 4 , Linda R. Brown 41 The College of William and Mary, Williamsburg, Virginia, U.S.A.; 2 NASA LangleyResearch Center, Hampton, Virginia, U.S.A., mary.ann.h.smith@nasa.gov;3 Connecticut College, New London, Connecticut, U.S.A.; 4 Jet Propulsion Laboratory,California Institute of Technology, Pasadena, California, U.S.A.Devi V.M.Benner D.C.Smith M.A.H.Mantz A.W.Sung K.Brown L.R.Line shape parameters were measured for three isotopologues of carbon monoxide;these include the Lorentz half-width coefficients with their temperature dependenceexponents; pressure-induced shift coefficients with their temperature dependences,speed dependence and off-diagonal relaxation matrix elements. For this, we recordedmore than 50 high resolution (0.005 cm −1 ) spectra of CO and two of its isotopologues( 13 CO and C 18 O) using a coolable absorption cell 1 in the sample compartment of theBruker IFS 125HR Fourier transform spectrometer at Jet Propulsion Laboratory (JPL).Air-broadened spectra with total pressures up to 700 Torr at temperatures between 150and 298 K were recorded for all three isotopologues; some self-broadened CO spectrawere also obtained using isotopically-enriched samples. Line parameters were retrievedby broad-band constrained multispectrum least-squares fitting 2 of 16 or more spectrasimultaneously. The individual line positions and intensities were constrained to theirtheoretical relationships in order to obtain the rovibrational (G, B, D, and H) and bandintensity parameters, including Herman-Wallis coefficients, as has been done for CO 2previously 3 . The air-broadening results for the 13 C 16 O and 12 C 18 O 2-0 bands 4 arecompared with each other and with those for the corresponding 12 C 16 O band 5 .Research described in this paper was performed at Connecticut College, the College ofWilliam and Mary, NASA Langley Research Center and the Jet Propulsion Laboratory,California Institute of Technology, under contracts and cooperative agreements with theNational Aeronautics and Space Administration.References[1] K. Sung, A. W. Mantz, M. A. H. Smith, et al., J Mol. Spectrosc. 262, 122, 2010.[2] D. C. Benner, C. P. Rinsland, V. Malathy Devi, M. A. H. Smith and D. A. Atkins, JQuant. Spectrosc. Radiat. Transfer 53, 705, 1995.[3] V. Malathy Devi, D. C. Benner, L. R. Brown, C. E. Miller and R. A. Toth, J Mol.Spectrosc. 242, 90, 2007.[4] V. Malathy Devi, D. C. Benner, M. A. H. Smith, et al., J Quant. Spectrosc. Radiat.Transfer 113, 1013, 2012.[4] V. Malathy Devi, D. C. Benner, M. A. H. Smith, et al., J Mol. Spectrosc., in press,2012.

Poster session, J18 181Applications of the High-Precise THz Nonstationary SpectroscopyVladimir L. Vaks, Elena G. Domracheva, Sergey I.Pripolzin, Ekaterina A.Sobakinskaya, Mariya B. ChernyaevaInstitute for Physics of Microstructures RAS, Russia, elena@ipm.sci-nnov.ruOver the last twenty years the terahertz (THz) frequency range has gained popularity allaround the world. Many groups in different countries have focused their efforts ondevelopment and elaboration of THz technique and its applications to various problems.The method of THz spectroscopy is based on nonstationary effects (free dampingpolarization, fast frequency sweeping). The periodic switching the phase (or frequency)of radiation interacting in resonance with the medium leads to rising the processes oftransient radiation and absorption, periodic appearing and decaying the macroscopicpolarization induced. The resulting transient signals are recorded and accumulated in thereceiving part of the spectrometer. The value and shape of these signals are used forhigh-accuracy determination of concentration of components in the gas mixture. Theresults of application of THz gas spectrometers for different applications such asmedicine, safety systems, hi-tech et al. are presented in this paper.The THz nonstationary spectrometer has been also employed for studying explosivesvapours compositions. The absorption lines of characteristical products (chloromethane,aldehydes, nitriles, etc.) of decomposing the 2- Chlorovinyldichloroarsine in gaseousphase are measured. The marker-substances for detection of TNT, NG, etc. aredetermined.The THz nonstationary gas spectroscopy can be used for monitoring the hi-techprocesses in situ. The investigation of the composition of CH- plasma at diamond filmsCVD was carried out.The THz nonstationary gas spectroscopy was used for precise measurements of freonesimpurities in isotopic enriched tetrafluorosilaneTHz spectrometer was used for noninvasive medical diagnostics. The experimentalinvestigations of the NO concentration dynamics in the exhaled air of oncologicalpatients under the radiotherapy course were carried out. An increase of NOconcentration (in 2-3 times) in exhaled breath of lung cancer patients after a session ofradiation therapy was demonstrated.Investigation of the NH 3 concentration in gastrointestinal tract based on exhalationanalysis in 115-185 GHz and 500-1200 GHz frequency ranges was performed.The measurements of absorption lines of acetone, methyl and ethyl alcohols a in modelmulti-component air-acetone gas mixture with different components concentrations andin exhaled air for diagnostics of diabetes were carried out.Investigation of the state of transplants (liver, kidneys) on spectroscopic characteristicsof custodiol was carried out using IR Fourier spectroscopy and nonstationary THz gasspectroscopy in three frequency ranges: 565-568 GHz, 571- 572 GHz и 573 – 574 GHzfor detection of spectral lines which were markers of state of investigated organ.The work is supported by RFBR: projects 10-08-01124-a, 11-02-97051-r_povolje_a,11-02-12203-ofi-m_a, 11-02-12195-ofi-m_a; Program of the Presidium RAS “Thefundamental basis of nanostructures and nanomaterials technologies”; Teradec047.018.005, Project NATO.EAP.SFPP 984068.Vaks V.L.Domracheva E.G.Pripolzin S.I.Sobakinskaya E.A.Chernyaeva M.B.

182 Poster session, J19Potential energy surface and collision dynamics of O 2 ( 3 Σ - g) + H 2Yulia N. Kalugina 1 , François Lique 21 LOMC - UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 540,76058, Le Havre, France; and Department of Optics and Spectroscopy, Tomsk StateUniversity, 36 Lenin av., Tomsk 634050, Russia, kalugina@phys.tsu.ru2 LOMC - UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 540,76058, Le Havre, France; francois.lique@univ-lehavre.frKalugina Y.N.Lique F.We have investigated rotational excitation of the interstellar species O 2 with H 2 . A newfour dimensional potential energy surface for the O 2 - H 2 system has been calculated.Both molecules were treated as rigid rotors. Potential was obtained from the electronicstructure calculations using a single- and double-excitation coupled cluster method withperturbative contributions from connected triple excitations [CCSD(T)]. The four atomswere described using the aug-cc-pVQZ basis set. Bond functions were placed at middistancebetween the O 2 center of mass and the center of mass of H 2 for the betterdescription of the van der Waals interaction. Coupled-state calculations of the inelasticintegral cross sections of O 2 in collisions with para-H 2 and ortho-H 2 were calculated atlow/moderate energies. After Boltzmann thermal averaging, rate coefficients wereobtained for temperatures ranging from 5 to 150 K.Fig. 1: Contour plot of the cut of the 4D PES for fixed φ = 0° and R = 6.25 a 0 .Energy is in cm -1 .

Poster session, J20 183A450 TiO 2 Anatase nanoparticles: nanomotors converting CO 2Svatopluk Civiš, Martin FerusJ. Heyrovský Institute of Physical Chemistry, v.v.i., Academy of Sciences of the CzechRepublic, Dolejškova 3, 18223 Prague 8, Czech Republic.Civis S.Ferus M.Titanium dioxide is an attractive material for (photo)catalysis, solar cells, electrochromics andbatteries [1], while various fundamental studies would benefit from the accessibility of atotally 18 O exchanged material. The main motivation for synthesis of Ti 18 O 2 was theinvestigation of surface effects during titania/gas interaction [2]. Here we report, for the firsttime, the preparation of pure Ti 18 O 2 both in anatase and rutile forms. The interaction withcarbon dioxide was investigated with the aim to explore oxygen isotope exchange at theTi 18 O 2 /CO 2 interface. For this purpose, high-resolution Fourier transform infraredspectroscopy of the gas phase was adopted. In the present study, we have explored the oxygenisotope 16 O/ 18 O exchange between gaseous C 16 O 2 and solid Ti 18 O 2 . Although there have beenseveral earlier works aimed at isotope exchange reactions involving carbon dioxide, thereactions have been typically studied either on the C 18 O 2 /Ti 16 O 2 system or on a complicatedgaseous mixture containing, besides C 16 O 2 , also 18 O 2 or H 2 18 O and ordinary Ti 16 O 2 . To thebest of our knowledge, the isotope exchange reaction at the C 16 O 2 (g)/Ti 18 O 2 (s) interface isinvestigated here for the first time. Carbon dioxide offers several advantages as the targetmolecules for these studies: (i) The isotope exchange can be readily followed by highresolutionFTIR; (ii) It is the final product of the photocatalytic oxidation of organicmolecules; (iii) the adsorption mechanism of CO 2 is known in detail and moreover, it is ofprospective environmental impact for CO 2 removal from the atmosphere (for review ofisotope effects in atmospheric CO 2 and other gases). The present measurement in darkmixtures has, as its primary goal, the determination of the time-scale of the spontaneousisotope exchange between carbon dioxide and solid TiO 2 . The profiles of the individual linesof selected isotopologues (isolated lines in the spectrum) were fitted and quantified. Thequantification of the spectra was carried out on the basis of calibration measurements of theabsorption spectra of individual isotopologues (reference gases) of carbon dioxide at differentpressures. The concentrations of individual isotopologues determined from the intensityprofiles of the individual rotation-vibration lines are characterized by the exponential decreaseof the 16 O-C- 16 O isotopologue and the exponential increase of the 18 O-C- 18 O isotopologue.The 18 O-C- 16 O acts as an intermediate in the mixture and its concentration remains almostconstant.Vacuum-annealed Ti 18 O 2 (Sample T450) shows a very high spontaneous exchange activitywith gaseous C 16 O 2 . Based on the spectral intensity and the isotopic exchange measurement,we are in good agreement with the proposal of the formation of the bidentate bondedcarbonate as the major species for CO 3 on TiO 2 . The surface layer vacuum-annealed Ti 18 O 2 iscomposed of a nonstoichiometric mixture of Ti 4+ and Ti 3+ onto which the 18 O oxygen atomsare bonded. The calcination in vacuum creates vacancies. During the isotope exchange the 16 Ooxygen from the gaseous 16 O-C- 16 O bonds into the vacancy on the surface of the TiO 2 crystaland bidentate CO 3 from the CO 2 adsorption is formed. The 18 O oxygen from the surface layeris bonded to the carbon dioxide molecule and subsequently gaseous 16 O-C- 18 O and 18 O-C- 18 Oare released.References[1] Chen, X.; Mao, S.S. Chem. Rev. 2007, 107, 2891.[2] Kavan, L. Adv. Sci. Technol. 2006, 51, 20.

184 Poster session, J21The Study of Transient Species and Precursors of Biomolecules usingSpectroscopic TechniquesMartin Ferus, Svatopluk Civiš, Regina Michalčíková, Patrik Španěl, Violetta Shestivska,Petr Kubelík, Judit ŠponerováJ. Heyrovský Institute of Physical Chemistry, v.v.i., Academy of Sciences of the CzechRepublic, Dolejškova 3, 18223 Prague 8, Czech Republic.In the chemical processes at low temperatures in the dust grains of the molecular cloud, fromwhich the Earth was formed by accretion, only the compounds of C, H, O and N exhibitsufficient mobility and reactivity. These elements, especially carbon, play a major role incosmic chemistry. Many compounds of these elements are considered to be the precursors ofbiomolecules (molecules with a CN radical and their polymers, compounds with the aminogroup, compounds with the carbonyl group and the hydroxyl radical, or nitriles).The main precursors considered are hydrogen cyanide, which condenses to form nucleicbases, polymers of hydrogen cyanide, which in turn form nucleic bases and aminoacidsduring hydrolysis and formaldehyde, which reacts to the formation of sugars. The interestingprecursors of biomolecules are compounds which contain all four macro biomolecules (C, H,O, N). These compounds include formamide, the reactions of which produce both nucleicbases and aminoacids [1]. The formation of biomolecules is initiated by the conditions thatcould be expected on Earth in the early stages of its development (high temperature andstrong UV radiation). The low volatility of formamide allows it to concentrate in lagoons andreact to form biomolecules when exposed to the above-mentioned initiators.The plasma formed by the impact of an extraterrestrial body has been simulated using thehigh-power laser PALS (Prague Asterix Laser System). During the dielectric breakdown ingas (LIDB) generated with a laser pulse of energy ≤1 kJ (time interval ≈400 ps, wavelength of1.315 μm) all manifestations connected with a high-energy density take place: shock rises intemperature to several thousand K, the formation of a shock wave and the generation ofsecondary hard radiation (UV−VUV, XUV, X−Ray) [2].The stable products and biomolecules have been analyzed using the chemical methods ofanalysis GC−MS, HPLC−MS and FT−IR and chemical model of the high-energy laser sparkhas been assembled. The results of these experiments have been also compared with the timeresolved discharge emission spectra measurements using continously scanning FTspectrometer, thermolysis experiments and irradiation of formamide samples by highrepetition UV XeCl laser and UV lamp.We have detected in our experiments unstable reactive products of the formamidedecomposition: HNC, ·NH, ·CN, ·CH, the stable products HCN, NH 3 , CO, CO 2 , N 2 O, NO,NO 2 , HNCO, CH 3 OH, NH 2 OH and final products of the biomolecules formation: glycine,purine, cytosine, thymine, adenine, guanine and uracyl. The inluence of phase (liquid or solidfrozen sample), catalyst (NiFe meteorite, chondrite, clay and TiO 2 ) and conditions(thermolysis, laser spark, radiation, discharge) is discussed.Ferus M.Civis S.Michalcikova R.Spanel P.Shestivska V.Kubelik P.Sponerova J.References[1] Saladino, R. et al. ChemBioChem 2003, 4, 514.[2] Babankova, D.; Civis, S.; Juha, L. et al. Phys. Chem. A 110, 12113 (2006).

Poster session, J22 185Rovibrational spectroscopy of bending modes of DMSO: “WhenTHz/FIR sources reveal an unusual rotational behaviour”Arnaud Cuisset 1 , Olivier Pirali 2 , Dmitrii A. Sadovskii 11 Laboratoire de Physico-Chimie de l’Atmosphère, Dunkerque, France,arnaud.cuisset@univ-littoral.fr; dima@purple.univ-littoral.fr;2 Synchrotron SOLEIL, Saint-Aubin, France, olivier.pirali@synchrotron-soleil.frCuisset A.Pirali O.Sadovskii D.A.In addition to its importance for industrial and environmental studies, the monitoring ofDiMethylSulfOxyde (DMSO, (CH 3 ) 2 SO) concentrations is of considerable interest forcivil protection. From a spectroscopic point of view, DMSO was long known for beinga near symmetric top and was used to discuss K-doubling and Watson’s S-reduction 1 .The existing high resolution gas phase spectroscopic data only cover the pure rotationaltransitions in the ground state. Due to a weak vapor pressure, conventional far infra-red(FIR) sources are ineffective for high resolution spectroscopic studies, and theinformation on the rotational structure of the bending vibrational states of DMSOremained inaccessible up until most recently 2 . The exceptional properties of the FIRsynchrotron radiation sources 3 , specifically those of the AILES beamline of SOLEILthat became operational at the end of 2008, made this study possible.The ν 23 and ν 11 perpendicular and parallel bands associated with the asymmetric andsymmetric bending modes of DMSO were recorded at room temperature with aresolution of 0.0015 cm −1 using the IFS 125 FTIR spectrometer connected to amultipass cell with a 150 m optical path. The detailed analysis of the simplest ν 11parallel band yielded accurate rotational and centrifugal distortion constants for both theground and excited states. More than 2700 b-type and c-type transitions have beenassigned within the experimental accuracy. A long and difficult work of analysis hasbeen undertaken to assign the very congested ν 23 bending vibration of DMSO. The keyto the ν 23 band was in the series of fairly regular P Q and R Q “branchettes” with ∆K c = ±1situated off the unresolved main Q branch. After finding and combining the reciprocalP Q Kc (J ) and R Q Kc-2 (J ) lines so that their frequency differences reproduce to at least 10 −3the lower state splittings known very accurately from 4 , a computer aidedassignment procedure based on a systematic search of all combination frequenciesbecame possible. Subsequently to the assignment of ν 23 more than 7600 a-type and c-type rovibrational lines, we discovered a sequence of four-fold degenerate clusters ofrotational levels at high J value (J>40). This unusual system of localized statescorresponds to classical rotations about a pair of “tilted” axes which become stationaryat high J after the principal axes A looses stability and bifurcates for J=27. Recentexperiments, using a frequency multiplication chain, aim to observe the formation ofdegenerate four-fold clusters probing pure rotational transitions in the ν 23 and ν 11excited states.cm −1References[1]. V. Typke, J. Mol. Struct. 384, 35, (1996).[2]. A. Cuisset, L. Nanobashvili, I. Smirnova, R. Bocquet, F. Hindle, G. Mouret, O.Pirali, P. Roy, and D. A. Sadovskii, Chem. Phys. Lett. 492, 30 (2010).[3]. A. R. W. McKellar, J. Molec. Spectrosc. 262, 1 (2010).[4]. L. Margulès, R. A. Motiyenko, E. A. Alekseev, and J. Demaison, J. Molec.Spectrosc. 260, 23 (2010)

186 Poster session, J23Pollutants monitoring in the sub THz frequency domain.Sophie Eliet, 1 Mickaël Guinet, 1 Arnaud Cuisset, 1 Frank Hindle, 1 Robin Bocquet 1 ,Gaël Mouret 11Laboratoire de Physico Chimie de l’Atmosphère, Dunkerque, France,arnaud.cuisset@univ-littoral.frWe currently work for many years onto the detection and quantification of gas at tracelevel in the IR and THz domains. This latter frequency domain is particularly suitablefor sensitive monitoring of small polar molecules and some radicals. Moreover, THzradiation offers the possibility to probe very diffusive media like smog, fog or industrialplumes. Some demonstrations have been performed several years ago onto themainstream cigarette smoke. An estimation of the mixing ratio of formaldehyde(H 2 CO), carbon monoxyde (CO), and hydrogen cyanide (HCN) have been done, with alimit of detection in order of ppm and sometimes sub ppm has been achieved [1][2].Such investigations have been hampered during long time by the lack of reliable THzsources and detectors. Recent progress concerning harmonic generation connected toastrophysics studies, have allowed sub THz sources to be commercially available andmake further investigations easier.We use commercial solids states elements working at room temperature to investigatecapability of THz radiation to analyze gas at trace level. The sub THz source is based ona microwave amplifiers and a cascaded series of frequency multipliers and use aversatile synthesizer. For this demonstration, we are focused our laboratoryinvestigations onto SO 2 in order to fully characterise the prototype. Probing a calibratedmixture of 100 ppm of SO 2 , a signal to noise ratio of 500 is obtained for a line centredaround 700 GHz with an intensity of 2.10 -21 cm -1 /molecule.cm -2 . Demonstratedsensibility has permitted to analyze unknown samples produced during different steps ofa process used in a typical metallurgic industry. Finally, versatility of the spectrometershould permit to consider measurements in situ.Finally, preliminaries experiments using a solar simulator to illuminate a static sampleof H 2 CO have been performed in order to determine for the first time in the THz domainthe rate constants of the H 2 CO photolysis described by two products channels:H 2 CO +hν (≈330nm) → HCO+H (1)H 2 CO +hν (≈360nm) → CO+H 2 (2)With the electronic multiplier chain operating around 691 GHz, the production of COhas been quantified in real time to deduce rate constants of the molecular channel undervarious conditions of UV illumination. However, the well-known reactivity of formylradical prevents for the moment its detection, which also contributes to the formation ofCO. Possible improvements will be proposed in order to be able to monitor in real timethe production of the formyl radical. Those prospective experiments focused ontoreactivity of atmospheric compounds aim to demonstrate the ability to perform kineticstudy studies in the THz frequency range. In particular, THz spectroscopy should beable to evaluate the catalytic action of aerosols on atmospheric reactions.Eliet S.Guinet M.Cuisset A.Hindle F.Bocquet R.Mouret G.References[1] D. Bigourd, A. Cuisset, F. Hindle, S. Matton, R. Bocquet, G. Mouret, F. Cazier, D.Dewaele, and H. Nouali Applied Physics B, 86, 579 (2007)[2] F. Hindle, C. Yang, G. Mouret, A. Cuisset, R. Bocquet, J. F. Lampin, K. Blary, E.Peytavit, T. Akalin and G. Ducournau Sensors, 9, 9039 (2009)

Poster session, J24 187Atmospheric Greenhouse Gases Observed with a Fourier TransformSpectrometer onboard GOSAT and Validation of GOSAT DataIsamu Morino 1 , Makoto Inoue 1 , Kumi Nakamae 1 , Yuki Miyamoto 2 , NobuhiroKikuchi 1 , Yukio Yoshida 1 , Tatsuya Yokota 1 , Osamu Uchino 11 National Institute for Environmental Studies (NIES), Japan, morino@nies.go.jp;2 Graduate School of Nature Science and Technology, Okayama University, Japan.The Greenhouse gases Observing SATellite (GOSAT) measures the concentrations ofatmospheric carbon dioxide (CO 2) and methane (CH 4) globally from space for morethan three years. Column-averaged mixing ratios (XCO 2 and XCH 4) are retrieved fromthe Short-Wavelength Infra-Red (SWIR) spectra of Thermal And Near-infrared Sensorfor carbon Observation - Fourier Transform Spectrometer (TANSO-FTS) onboardGOSAT.They are compared with the reference data provided by a network of ground-basedhigh-resolution FTS named TCCON (Total Carbon Column Observing Network) andaircraft measurements by the CONTRAIL (Comprehensive Observation Network forTRace gases by AIrLiner) project, the NOAA (National Oceanic and AtmosphericAdministration) aircraft program, and the NIES airborne sampling project.Preliminary validation of the GOSAT XCO 2 and XCH 4 (ver. 01.xx) released in August2010 was made with the TCCON data. The scatter of the GOSAT XCO 2 and XCH 4 isabout 1 % (1σ) after correcting the negative biases of XCO 2 and XCH 4 by 8.85 ppm and20.4 ppb, respectively 1 . These biases and scatter mainly come from the insufficientaccuracy of the reference databases and the inadequate treatment of aerosol in theretrieval. A new retrieval algorithm modified those points. The new GOSAT XCO 2 andXCH 4 (ver. 02.00) based on the improved retrieval algorithm were compared withreference data. They are greatly improved compared with the ver. 01.xx of GOSATXCO 2 and XCH 4.Morino I.Inoue M.Nakamae K.Miyamoto Y.Kikuchi N.Yoshida Y.Yokota T.Uchino O.References[1] I. Morino, O. Uchino, M. Inoue, Y. Yoshida, T. Yokota, P. O. Wennberg, G. C.Toon, D. Wunch, C. M. Roehl, J. Notholt, T. Warneke, J. Messerschmidt, D. W. T.Griffith, N. M. Deutscher, V. Sherlock, B. Connor, J. Robinson, R. Sussmann, and M.Rettinger, Atmos. Meas. Tech., 4, 1061-1076, 2011.

188 Poster session, J25Preparation and Characterization of Modified Bio-Polymer asBio SensorOsama Osman, Abdel Aziz Mahmoud, Medhat Ibrahim, and Ahmed RefaatSpectroscopy Department, National Research Center, 12311 Dokki, Cairo, Egypt,Email: medahmed6@yahoo.comThis work is conducted to enhance the surface properties of some bio-polymers usingmolecular spectroscopy. Different ratios of bio-polymers were subjected to quantummechanical calculation. Calculated data indicates that blending of two polymers such asstarch, chitosan and gelatin leads to the formation of hydrogen bonding. Based uponmodeling data blends were formed following casting method. FTIR results ensure theformation of hydrogen bonding which dedicates the prepared blends for interaction withwide range of molecules specially those of NH 2 and COOH terminals. As a result ofincreasing starch and gelatin in chitosan composites HOMO-LUMO energy slightlydecreased while total dipole moment increased. UV-Vis spectroscopy indicated thesuitability of chitosan/starch blend as bio sensor. Another enhancement in the sensingperformance of chitosan/starch composite was achieved by introducing nano sized TiO 2into the blend. AFM indicates the surface morphology of the modified blend. Theresults are supported and emphasized with mechanical measurements.Osman O.Mahmoud A.A.Ibrahim M.Refaat A.

Poster session, J26 189ExoMol: molecular line lists for astrophysical applications. Atheoretical line list for nickel hydride.Lorenzo Lodi 1 , Sergey N. Yurchenko 1 , Andrew Kerridge 2 , Jonathan Tennyson 11 University College London, Dept of Physics & Astronomy, Gower St., London WC1E6BT, UK2 University College London, Dept of Chemistry, 20 Gordon St., London WC1H 0AJ, UKLodi L.Yurchenko S.N.Kerridge A.Tennyson J.ExoMol (www.exomol.com) is a database of molecular line lists which can be used forspectral characterisation and simulation of astrophysical environments such asexoplanets, brown dwarfs, cool stars and sunspots 1 .New line lists for about 30 small molecules of astrophysical interest which currentlylack a complete spectroscopic coverage are being generated.The list includes diatomics (e.g., C 2 , O 2 , AlO), triatomics (e.g., H 2 S, C 3 , SO 2 ),tetratomics (e.g., PH 3 , HOOH, H 2 CO) and a few larger molecules (most notably CH 4and HNO 3 ).We report progress on a new theoretical line list for nickel hydride NiH. The spectra oftransition-metal hydrides such as NiH are very complicated due to the large-number oflow-lying electronic states, to the importance of correlation, relativistic and spin-orbiteffects and of the various couplings between angular momenta.In particular, the three lowest electronic states form a strongly perturbed system whichso far has been studied using the semi-empirical `supermultiplet' model by Gray et al 2 .Recently 3 new experimental data has become available extending to higher-energyelectronic states, which cannot be modelled properly by semi-empirical models.In our study potential energy curves and the relevant couplings were computed abinitio and the corresponding coupled-surface ro-vibronic problem was solved using anin-house computer program based on expansion in Hund's case (a) wave functions.Potential curves and couplings were then refined semi-empirically using the availableexperimental spectroscopic data.References[1] J. Tennyson and S. N. Yurchenko, Mon. Not. R. Astron. Soc. (submitted).ArXiv:1204:0124[2] J. Gray, M. Li and R.W. Field, J. Chem. Phys. 92, 7164 (1991).[3] Vallon R., S.H. Ashworth, P. Crozet, R.W. Field, D. Forthomme, H. Harker, C.Richard and A.J. Ross, J. Chem. Phys. A 113, 13159-13166 (2009).

190 Poster session, J27Databases of Infrared Spectra of Ethylene, Methane and Water for theVAMDC european e-infrastructureLudovic Daumont 1 , Gad Rekik 2 , D. Bonhommeau 3 , M. Rotger 4 , Vl. G. Tyuterev 5 ,V. Boudon 6 , C. Wenger 7 , M.-L. Dubernet 81 GSMA, France, ludovic.daumont@univ-reims.fr; 2 GSMA, France,gad.rekik@etudiant.univ-reims.fr; 3 GSMA, France, david.bonhommeau@univ-reims.fr;4 GSMA, France, maud.rotger@univ-reims.fr; 5 GSMA, France, vladimir.tiouterev@univreims.fr;6 LICB, France, vincent.boudon@u-bourgogne.fr; 7 LICB, France,christian.wenger@u-bourgogne.fr; 8 LPMAA, France, ml.dubernet@upmc.fr;Daumont L.Rekik G.Bonhommeau D.Rotger M.Tyuterev Vl.G.Boudon V.Wenger C.Dubernet M.-L.Ethylene is a volatile organic compound (VOC) that is present in the Earth troposphereas a pollutant, produced by road traffic and biomass fires [1]. It is also present in theatmosphere of giant planets [2], of Titan [3] and possibly of exoplanets like GJ436b [4].However, present data bases (HITRAN, GEISA …) contain too few C 2 H 4 lines, whosespectrum is poorly simulated. We presently work on the analysis of the bending tetradin the 10 microns region as well as on the (ν 9 /ν 11 ) C–H stretch dyad in the 3 micronsregion.Methane is a key species in many atmospheric environments. On Earth, it is one of themost important greenhouse gases and it is present in significant quantities in theatmospheres of giant planets, Titan, exoplanets, brown dwarves… We are presentlyworking on the global analysis of the CH 4 absorption spectrum in the 0 to 6200 cm -1region. This is especially motivated by the need of extensive methane line lists for theinterpretation of data from the Cassini-Huygens mission [5,6].Water vapor has a key role in the physics and chemistry of the Earth atmosphere. Thenumerous studies dealing with its rovibrational spectrum are being processed by anIUPAC task group [7]. The long path experimental database originating from studiesperformed at GSMA from 26000 cm -1 down-to 4200 cm -1 is included in the VAMDC e-Infrastructure [8] in order to provide access to the original experimental values. Thedatabase structure is implemented to provide access to the standard line positions,intensities self-broadening and broadening by air or nitrogen or any other species.References :[1] Rinsland C. P. et al., J. Quant. Spectrosc. Radiat. Transfer, 96, 31 (2005)[2] Bézard B. et al., Bull Am. Astron. Soc., 33, 1079 (2001)[3] Coustenis A. et al., Icarus, 189, 35 (2007)[4] Stevenson K.B. et al., Nature, 464, 1161 (2010)[5] De Bergh C. et al., Planetary and Space Science, 61, 85–98 (2012)[6] Sromovsky et al., Icarus, 218, 1–23 (2012)[7] Tennyson J., et al. J. Quant. Spectrosc. Radiat. Transfer, submitted.[8] Dubernet M.L. et al., J. Quant. Spectrosc. Radiat. Transfer, 111, 2265 (2010)

Poster session, J28 191New analysis of the triplet (b 3 Σ - – a 3 Π) system of the AlHW. Szajna 1 , R. Hakalla 2 , M. Zachwieja 3 ,I. Piotrowska 4 , M. Ostrowska-Kopeć 5 , P. Kolek 6 , R. Kępa 71,2,3,4,5,6,7 Atomic and Molecular Physics Laboratory, Institute of Physics,University of Rzeszów, 35-310 Rzeszów, POLAND1 szajna@univ.rzeszow.pl, 2 hakalla@univ.rzeszow.pl, 3 zachwiej@univ.rzeszow.pl,4 ipiotrowska@if.univ.rzeszow.pl, 5 mostrow@univ.rzeszow.pl,6 kolek@if.univ.rzeszow.pl, 7 krepa@univ.rzeszow.pl,Szajna W.Hakalla R.Zachwieja M.Piotrowska I.Ostrowska-Kopec M.Kolek P.Kepa R.The emission spectrum of the b 3 Σ - – a 3 Π system of the AlH molecule was reinvestigatedin the spectral region of about 26 000 cm -1 by using a high accuracy dispersive opticalspectroscopy. The AlH molecules were formed and excited in an aluminium hollowcathodelamp with two anodes, filled with a mixture of Ne buffer gas and a trace ofNH 3 . The emission from the discharge was observed with a plane grating spectrographand recorded by a photomultiplier tube. The full rotational structure of the 0-0 and 1-1bands was precisely measured end rotationally analyzed and many new constants of theb 3 Σ - and a 3 Π states have been derived from the analysis. Also, pointed out by Zhu et al. 1differences in the λ constants values for the υ = 0 and υ = 1 of the b 3 Σ - state have beenexplained. Although the b - a system has previously been seen in emission 2,3,4,5 , ourwork represents the first modern and complete analysis of this transition of the AlHmolecule.Fig. 1: An overview of the b 3 Σ - – a 3 Π system of AlH in the spectral region of 26 000 cm -1 .References[1] Y. Zhu, R. Shehadeh, E. Grant, J. Chem. Phys., 97, 883, 1992.[2] W. Holst, Z. Phys., 86, 338, 1933.[3] C. N. Challacombe, G. M. Almy, Phys. Rev., 51, 930, 1937.[4] M. Rafi, M. Aslam Baig, Il Nuo. Cim., 43, 271, 1978.[5] C. Tao, X. Tan, P. Dagdigian, M. Alexander, J. Chem. Phys., 118, 10477, 2003.

192 Poster session, J29Ozone FTS spectrum in the range 3300-3600 cm -1 revisited:half theoretical / half empirical model for the polyad of stronglycoupled (220)/(121)/(022) states.Alain Barbe 1 , Marie-Renée De Backer 1 , Evgeniya Starikova 1,2 , Sergei Tashkun 2 ,Xavier Thomas 1 , Vladimir Tyuterev 1Barbe A.De Backer M.-R.Starikova E.Tashkun S.Thomas X.Tyuterev V.2 Université de Reims, France, E-mails: alain.barbe@univ-reims.fr, mr.debacker@univreims.fr,xavier.thomas@univ-reims.fr, vladimir.tyuterev@univ-reims.fr; 2 LTS, V.E. ZuevInstitute of Atmospheric Optics, Russia, E-mail: starikova_e@iao.ru, tashkun@rambler.ruThe infrared spectrum of 16 O 3 has been recorded anew in the ranges 3300-3600 cm -1 by theFourier Transform Spectrometer of Reims [1], with an improved signal/noise ratio. In thisspectral range the weak 2ν 1 +2ν 2 band is observed and assigned for the first time allowingto complete the triad of strongly interacting (220), (121), and (022) states [2]. To analyzethis polyad of coupled states we applied for the first time a new theoretical approach. It isbased on the determination of all resonance coupling parameters of the polyad effectiveHamiltonian model via very accurate predictions from a molecular potential energy surface(PES), using high-order Contact Transformation (CT) method [3-6]. Diagonal triad stateparameters were also computed via CT [5, 6] and served as initial values for a furtheroptimisation during the fit to observed transitions. This mixed half theoretical / halfempirical model (with 39 fitted and 77 theoretically constrained parameters) developed inthis work for the first time allows an excellent description of 1897 line positions with therms deviation ~0.001 cm -1 closed to the experimental precision.Thanks to the improved S/N ratio of our spectrometer we were also able to observe for thefirst time two new hot bands: ν 2 +4ν 3 -ν 3 and ν 1 +ν 2 +3ν 3 -ν 1 .References[1] Régalia L. Habilitation à Diriger des Recherches; Université de Reims, 2004[2] S. Bouazza, A. Barbe, S. Mikhailenko et al, J. Mol. Spectrosc. 166, 365, 1994[3] Vl.G. Tyuterev, V.I. Perevalov, Chem. Phys. Lett. 74, 494, 1980[4] Yu.S. Makushkin, Vl.G. Tyuterev, Novosibirsk: Nauka, p. 1–239, 1984[5] Vl.G. Tyuterev, S.A. Tashkun, H. Seghir, SPIE, 5311, 164, 2004[6] Vl.G. Tyuterev, S.A. Tashkun, H. Seghir, in preparation

Poster session, J30 193Physical Studies of Nano-Hydroxapatite-Polyacrylic Acid withCellulose AcetateHezma A. 1 , Abdelghany A. 2 , Allam M. 3 , AbdelRazek E. 4 , El-Bahy G. 11 National Research Center, Egypt, ahezma@yahoo.com; 2 National Research Center,Egypt, amrabdelghany@yahoo.com; 3 National Research Center, Egypt,allamm@hotmail.com; 4 Facultyofscience, Mansoura Univ., Egypt,eabdelrazek@yahoo.com; 1 National Research Center, Egypt,gamalelbahy@yahoo.comHezma A.Abdelghany A.Allam M.AbdelRazek E.El-Bahy G.Polymeric biocomposite of Hydroxyapatite/polyacrylic acid were prepared and theirthermal and mechanical properties were improved by addition of cellulose acetate.Different techniques were employed to test physical and chemical characteristics ofprepared biocomposites. FTIR data revealed very important information about theinteraction between the inorganic phase and cellulose acetate-PAAc matrix. The bandabout 1763 cm -1 that fall in this region shows not disturbed by PAAc/Hap. So, FTIRconfirms that CA-PAAc/Hap is a physical blend and that there is no Chemicalinteraction between cellulose and PAAc/Hap composites.Scanning electron microscope (SEM) shows a uniform distribution of HAp nanoparticlesthrough the polymeric matrix of two organic/inorganic composites weightratios (60/40 and 70/30), at which the material crystalline reaches a considerable valueappropriate for the needed applications were studied and revealed that the HAp nanoparticlesare uniformly distributed in the polymeric matrix. Kinetic parameters weredetermined from the weight loss data using non isothermal thermo-gravimetric analysis(TGA). Also, the main degradation steps were described and discussed.The mechanical properties of composites were evaluated by measuring tensile strengthand elastic modulus. The data indicate that the addition of cellulose acetate can makehomogeneous composites scaffold significantly resistant to higher stress. Elasticmodulus of the composites was also improved by the addition of cellulose acetate,making them more appropriate for biomedical applications.

194 Poster session, J31Joint Ro-Vibrational Analysis of Vibrational States of CH 2 D 2up to 9000 cm -1 and “Experimental” Determination of r e and InternalForce Field Methane ParametersO. N. Ulenikov 1, 2 , E. S. Bekhtereva 1, 2 , S. Albert 1 , H. Hollenstein 1 and M. Quack 11 Physical Chemistry Laboratory, ETH-Zürich, CH-8093, Zürich, Switzerland; 2 TomskState University, Physics Department, 634050, Tomsk, RussiaUlenikov O.N.Bekhtereva E.S.Albert S.Hollenstein H.Quack M.Methane is an important prototype for intramolecular dynamics 1 and of relevance in avariety of spectroscopic contexts. We report here results of the first joint rovibrationalanalysis of a set of vibrational bands located below 9000 cm -1 . The number ofvibrational states included is about 550; ro-vibrational structures were quantum stateresolved and assigned for 114 vibrational levels. 2 The other bands are considered as”dark”.The ro-vibrational analysis was made on the basis of the”Global Fit” method. 3 Allspectroscopic parameters (band centers, rotational and centrifugal distortion parameters,different kinds of both the Fermi- and Coriolis-type parameters) were expressed asfunctions of more fundamental properties of the molecule. Ideally, we can describe therotational structure of all vibrational states of the ground electronic state of CH 2 D 2 . Useof operator perturbation theory allowed us to express many of the ”more fundamentalparameters” as functions of the equilibrium CH bond length, r e , and other parameters ofthe methane intramolecular potential function, F i..j .The main advantages of our model are (1) the possibility of joint consideration of alarge number of vibrational states, (2) the possibility to correctly take into account”dark” states, and (3) a considerable reduction of the number of free (fitted) parametersin comparison with the traditional effective Hamiltonian model.In particular, in our study we were able to reproduce about 6000 ro-vibrational energies(more than 17000 line positions) of the 114 vibrational states (d rms better than 0.02 cm -1 )with less than 350 fitted parameters. The r e value, cubic and some of the quartic forcefield parameters of the methane were obtained as well.References[1] R. Marquardt and M. Quack, J. Chem. Phys., 109, 10628-10643, 1998.J. Phys. Chem., A 108, 3166-3181, 2004, (and references cited therein);and in Handbook of High Resolution Spectroscopy, M. Quack and F. Merkt eds.,Wiley, Chichester 2011.[2] O. N. Ulenikov, E. S. Bekhtereva, S. Albert, S. Bauerecker, H. Hollenstein,and M. Quack, J. Phys. Chem., A 113, 2218-2231, 2009.[3] O. N. Ulenikov, A.-W. Liu, E. S. Bekhtereva, G. A. Onopenko, O. V. Gromova, L.Wan, S.-M. Hu, and J.-M. Flaud, J. Mol. Spectrosc., 240, 32-44, 2006.

Poster session, J32 195Study of D 2 O absorption spectrum in Silica AerogelN.N. Lavrentieva, A. A. Lugovskoy, L.N.Sinitsa 1 , A.Sukhov1 V.E. Zuev Institute of Atmospheric Optics, Russia, sln@asd.iao.ruThe absorption spectra of D 2 O in 3600-4800 cm -1 were recorded in gas phase and innanoscale pores 50 nm wide in the silica aerogel using IFS-125M Fourier Transformspectrometer IFS-125M with spectral resolution of 0.01…0.03 cm -1 . Absorption cellwith an absorption path of 2.5 cm was used to study the absorption spectra at roomtemperature and pressure of 15 and 30 mbar.Self-broadening coefficients of the D 2 16 О lines were determined from the experimentand calculations of self-broadening coefficients of vibration-rotation lines of watermolecules were performed using semi-empirical method. The calculated results wellagree with experimental data.The cell was completely filled with gel. Apparatus function of the spectrometer wasmonitored during the experiment.D 2 O vapor spectra were studied simultaneously with the D 2 O thin layer increasingwhich was measured by bulk water spectrum in 4400-5400 cm -1 region. Mode structureof bulk D 2 O band was studied with temperature variation.It was found that D 2 O line halfwidths in the gel slightly exceed those of pure vaporwhich is in agreement with the work [1].Lavrentieva N.N.Lugovskoy A.A.Sinitsa L.N.Sukhov A.The work is partly supported by grants of RFBR , Program of RAS 3.9.6, Grant ofMinistry of Education and Science of the Russian Federation №11.519.11.5009.References[1] T. Svensson, M. Lewander, S. Svanberg Optics Letters 18, 16460, 2010

196 Poster session, J33Water vapor line self-broadening study in 13400-14000 см -1 rangeA.S. Dudaryonok, N.N. Lavrentieva, L.N. Sinitsa 1 , V.I. Serdyukov,S.S. Vasilchenko1 Zuev Institute of Atmospheric Optics, Russia, sln@asd.iao.ruSelf-broadening coefficients of the Н 2 16 О lines in the range of 13400-14000 cm -1 weredetermined using Fourier transform spectrometer FTS-125M with spectral resolution of0.04 cm -1 . White type multipass absorption cell with an absorption path of 10 m wasused at elevated temperature to achieve high pressure of water vapor. Absorptionspectra were registered at temperature of T = 324,5 К and pressure of 5, 7, 14, 27 и 48mbar.Calculations of self-broadening coefficients of vibration-rotation lines of watermolecules are performed using semi-empirical method. The method is based on theimpact theory of broadening, and includes the correction factors whose parameters canbe determined by fitting the broadening or shifting coefficients to the experimental data.The calculations are made using complete set of high accuracy vibration-rotation dipoletransition moments calculated for all possible transitions using wave functionsdetermined from variational nuclear motion calculations and an ab initio dipole momentsurface. This approach takes into account the contributions of all scattering channels,induced by collisions of molecules. The calculated results well agree with experimentaldata.Dudaryonok A.S.Lavrentieva N.N.Sinitsa L.N.Serdyukov V.I.Vasilchenko S.S.The work is partly supported by grants of RFBR , Program of RAS 3.9.6, Grant ofMinistry of Education and Science of the Russian Federation №11.519.11.5009.

Poster session, J34 197Spin-rotation, spin-torsion, and spin-spin coupling in methanolL. H. Coudert, 1 C. Gutlé, 1 V. Ilyushin, 2 J.-U. Grabow, 3 and S. A. Levshakov 41 LISA, CNRS/Universités Paris Est Créteil et Paris Diderot, France,laurent.coudert@lisa.u-pec.fr; 2 Institute of Radio Astronomy of NASU,Chervonopraporna 4, 61002 Kharkov, Ukraine, ilyushin@rian.kharkov.ua; 3 Institut fürPhysikalische Chemie und Elektrochemie, Lehrgebiet A. Universität Hannover, 30167Hannover, Germany, jens-uwe.grabow@pci.uni-hannover.de; 4 Ioffe Physical-TechnicalInstitute, St. Petersburg 194021, Russia, lev.astro@mail.ioffe.ruCoudert L.H.Gutle C.Ilyushin V.Grabow J.-U.Levshakov S.A.Although the non-rigid methanol molecule, of astrophysical relevance, has been thesubject of a very large number of spectroscopic investigations, 1 its hyperfine (hfs)structure is not yet fully understood. Recently methanol attracted additional attention asan astrophysical molecule with the largest sensitivity coefficients to a possible electron–to–proton mass ratio (μ) variations as compared to other molecules. 2,3 Methanol linesare already used to put constraints on μ variations 3,4 and further movement in thisdirection sets a problem of high precision measurements of methanol frequencies at alevel of accuracy where analysis of the hfs structure becomes unavoidable.Experimental and theoretical analyses of the hfs structure of methanol will be reportedin this poster. The hfs structure of 9 transitions has been recorded using an FTMWspectrometer and in most cases 4 hfs components could be observed for transitionsinvolving E-type torsional levels and only two for A-type levels. Theoretical calculationof the hfs structure was undertaken evaluating the spin-rotation and spin-spin couplingtensors. 5 Due to the internal rotation, the components of these tensors display adependence on the angle of internal rotation. Averaging effects due to the internalrotation are very important and lead to hyperfine patterns that are different from those ofa rigid-molecule. 5,6 Numerical evaluation of the spin-rotation tensors was carried outusing high-level quantum chemical calculations; for the spin-spin tensors, thecalculation was based on the molecular structure. An additional coupling, the so-calledspin-torsion coupling, 6 was also taken into account. Matrix elements of the varioustensors were computed using the same symmetry considerations as in the analogousmethyl formate molecule. 7 In contrast to methyl formate, acetic acid and acetaldehydecases where E-type lines do not usually show discernible hfs splittings at FTMWresolution, the calculated hfs patterns of methanol are dominated by spin-rotationcoupling and larger splittings and more complicated patterns arise for transitionsinvolving E-type torsional levels than for those involving A-type levels.In the poster, comparisons between observed and calculated hfs patterns and the resultsof a preliminary line frequency analysis will be presented. There is a satisfactoryagreement for six transitions recorded in this work and for two transitions reportedpreviously. 6References[1] Xu et al., J. Mol. Spec. 251, 305, 2008[2] Jansen et al., Phys. Rev. Letters 106, 100801, 2011[3] Levshakov et al., Astrophysical J. 738, 26, 2011[4] Ellingsen et al., Phys. Rev. Letters 107, 270801, 2011[5] Thaddeus, Krisher, and Loubser, J. Chem. Phys. 40, 257, 1964[6] Heuvel and Dymanus, J. Mol. Spec. 45, 282, 1973[7] Tudorie, Coudert, Huet, Jegouso, and Sedes, J. Chem. Phys. 134, 074314, 2011

198 Poster session, J35Line position and line intensity analyses of the high-resolutionspectrum of the water molecule up to the first hexadM.-A. Martin-Drumel, 1 O. Pirali, 1 Manfred Birk, 2 Georg Wagner, 2 andL. H.Coudert 3Martin-Drumel M.-A.Pirali O.Birk M.Wagner G.Coudert L.H.1 Ligne AILES – Synchrotron SOLEIL, L'Orme des Merisiers, Saint Aubin, 91192 Gif-sur-Yvette, France, marie-aline.martin@synchrotron-soleil.fr; 2 Deutsches Zentrum für LuftundRaumfahrt e.V., Institut für Methodik der Fernerkundung, Wessling, 82234Germany, manfred.birk@dlr.de; 3 LISA, CNRS/Universités Paris Est Créteil et ParisDiderot, France, laurent.coudert@lisa.u-pec.frUsing the same ideas as in previous investigations, 1 a theoretical treatment is developedto account for the rovibrational energies of water up to the first hexad. The theoreticaltreatment is based on the exact Hamiltonian of a triatomic molecule written using Radaucoordinates. The potential energy function is expressed with the analytical formintroduced by Partridge and Schwenke. 2 Phenomenological terms written as the productof vibrational and rotational operators are added to the Hamiltonian to account for thefact that the energy level calculation is not fully converged. This allows us to decreasethe size of the matrices to be diagonalized and the spectroscopic constantscorresponding to these phenomenological terms are determined by fitting highresolutionexperimental data.The new theoretical approach has first been applied to the fitting of a large body of dataconsisting of experimental energy levels 1 and transitions involving vibrational states upto the first hexad. This second data set includes room temperature infrared (IR)transitions 3 and far infrared (FIR) transitions recorded at high temperature with amicrowave discharge. 4 In its present state, the new theoretical approach allows us toaccount for 6608 data with a unitless standard deviation of 1.8, using 165 spectroscopicparameters. A line intensity calculation has also been performed and allows us to build aline list which will be used to further assign the FIR emission spectrum and an IRabsorption spectrum recorded at DLR with a high temperature of 1000 K in the 1550 to2300 cm −1 region.In the poster, the new theoretical approach will be described and the results of the fitswill be given. The new transitions assigned in the FIR and IR spectra will be presented.The line list deduced from the results of the analysis will be compared to available linelists.[1] Lanquetin, Coudert, and Camy-Peyret, J. Molec. Spectrosc. 206, 83, 2001; Coudert,Pirali, Vervloet, Lanquetin, and Camy-Peyret, J. Molec. Spectrosc. 228, 471, 2004;Coudert, Wagner, Birk, Baranov, Lafferty, and Flaud, J. Molec. Spectrosc. 251, 339,2008.[2] Partridge and Schwenke, J. Chem. Phys. 106 4618, 1997.[3] Toth, Applied Optics 33, 4851, 1994; Mikhailenko, Kassi, Wang, and Campargue, J.Molec. Spectrosc. 269, 92, 2011.[4] Martin-Drumel, Pirali, Balcon, Bechignac, Roy, and Vervloet, Rev. Sci. Instr. 82,113106, 2011.

Poster session, J36 199Theoretical analysis of the proton tunneling and internal rotationin 2-methylmalonaldehydeIwona Gulaczyk, Marek KręglewskiAdam Mickiewicz University, Poznań, gulai@amu.edu.pl, PolandGulaczyk I.Kreglewski M.The 2-methylmalonaldehyde (2-MMA) is an interesting example of a moleculeexhibiting two large amplitude motions – a proton tunneling and an internal rotation ofthe methyl top. Both motions are coupled mutually and with the total rearrangement ofthe molecular skeleton. The proton tunneling forces the exchange of single and doublebonds of the skeleton and, consequently, the rotation of the methyl top by 60 degrees.Whereas the proton tunneling of a malonaldehyde has been widely studied, much lesseffort was given to the 2-MMA. In the present work an ab initio two-dimensionalpotential energy surface (PES) is calculated theoretically on the CCSD(T) levelallowing the relaxation of the molecular structure. From the PES the proton tunneling –internal rotation vibrational energy levels are calculated by the semi rigid method. Thetunneling splittings are compared with the experimental data of Ilyushin et al 1 .References[1] V.V.Ilyushin, E.A. Cloessner, Y-C. Chou, L.B. Picraux, J.T. Hougen, R. Lavrich,J.Chem.Phys. 133, 184307, 2010

200 Poster session, J37Hyperfine Structure in Transition Metal Nitrides: ScN and YNLindsay N. Zack 1 , Matthew P. Bucchino 2 , Lucy M. Ziurys 31 University of Basel, Switzerland, lindsay.zack@unibas.ch; 2 University of Arizona, USA,cheeno30@email.arizona.edu; 3 University of Arizona, USA, lziurys@email.arizona.eduZack L.N.Bucchino M.P.Ziurys L.M.Rotational spectra for ScN (X 1 Σ + ) and YN (X 1 Σ + ), as well as their 15 N isotopologues,have been recorded using the Fourier-transform microwave (FTMW) spectrometer atthe University of Arizona. These molecules were synthesized in a supersonic jet byreacting metal vapor, produced via laser ablation of a metal rod, with ammonia in thepresence of a dc discharge. This is the first spectroscopic study of these molecules atmicrowave wavelengths.For ScN, the lowest rotational transition (J = 1 → 0) was measured at 33 GHz. Thespectra of ScN were characterized by strong electric quadrupole interactions from the Scnucleus (I = 7/2), which split the transition into three distinct hyperfine components.This was also observed in the Sc 15 N spectra, and it is consistent with previouslymeasuredSc-containing species. 1-3 In the Sc 14 N spectrum, each strong component wasfurther split into two or three hyperfine components, which were attributed toquadrupole interactions caused by the nitrogen nucleus (I = 1). The rotational constantfor ScN, B = 16571 MHz, was found to be in excellent agreement with previous opticalmeasurements. 4 The quadrupole constants, eQq, for Sc and 14 N nuclei were calculatedto be 33 and 0.069 MHz, respectively.Two rotational transitions of YN were recorded, the J = 1 → 0 and J = 2 → 1 at 25GHz and 50 GHz, respectively. Each transition was split into three hyperfinecomponents arising from the nitrogen quadrupole structure. Smaller splittings (

Poster session, J38 201Recent developments of the Loomis-Wood for windows programpackage for interactive assigning of vibration-rotation spectraWiesław Lodyga 1 , Marek Kręglewski 1 , Petr Pracna 2 , Štěpán Urban 31Adam Mickiewicz University, Poznań, Poland, wlodyga@amu.edu.pl2J.Heyrovský Institute of Physical Chemistry, Prague, Czech Republic, pracna@jh-inst.cas.cz3Institute of Chemical Technology, Prague, Czech Republic, stepan.urban@vscht.czLodyga W.Marek KreglewskiPracna P.Urban S.The LWW program 1 has been recently updated, mainly by the implementation of thetraditional Giessen/Cologne type Loomis-Wood algorithm 2 . It offers a possibility of avisually controlled search for series of transitions (branches) without a prior knowledgeof accurate lower state combination differences (LSCD).It can be, however, easily combined with the approach based on the interactive LSCDchecking of assignments. For this purpose, the manipulation with branches has beenmade more flexible in the new revision of the LWW program. The most important newfunctions of the program allow changing the assignments of whole branches (i.e. the Kand l quantum numbers of symmetric top molecules or K a , K c for asymmetric topmolecules) as well as shifting the J-assignments within the assigned branches.The description of the new program features is now available on the program web pagehttp://www.lww.amu.edu.pl/. The new program features will be demonstrated in a livedemonstration.References[1] W. Lodyga, M. Kreglewski, P. Pracna, Š. Urban, J.Mol.Spectrosc. 243 (2007) 218-224; doi:10.1016/js.2007.02.004.[2] B.P. Winnewisser, J. Reinstädtler, K.M.T. Yamada, J. Behrend, J.Mol.Spectrosc.136 (189) 12-16.

202 Poster session, J39Rotational analysis of the E 1 Π – A 1 Π system of AlHW. Szajna 1 , R. Hakalla 2 , M. Zachwieja 3 ,I. Piotrowska 4 , M. Ostrowska-Kopeć 5 , P. Kolek 6 , R. Kępa 71,2,3,4,5,6,7 Atomic and Molecular Physics Laboratory, Institute of Physics,University of Rzeszów, 35-310 Rzeszów, POLAND1 szajna@univ.rzeszow.pl, 2 hakalla@univ.rzeszow.pl, 3 zachwiej@univ.rzeszow.pl,4 ipiotrowska@if.univ.rzeszow.pl, 5 mostrow@univ.rzeszow.pl,6 kolek@if.univ.rzeszow.pl, 7 krepa@univ.rzeszow.pl,Szajna W.Hakalla R.Zachwieja M.Piotrowska I.Ostrowska-Kopec M.Kolek P.Kepa R.The emission spectrum of the E 1 Π – A 1 Π system of the AlH molecule wasreinvestigated in the spectral region of about 29 000 cm -1 by using a high accuracydispersive optical spectroscopy. The AlH molecules were formed and excited in analuminium hollow-cathode lamp with two anodes, filled with a mixture of Ne buffer gasand a trace of NH 3 . The emission from the discharge was observed with a plane gratingspectrograph and recorded by a photomultiplier tube. The full rotational structure of the0-0 band was precisely measured end rotationally analyzed. The new data wereelaborated with help of recent A 1 Π state parameters reported by Szajna et al. 1 For theE 1 Π, υ = 0 state a considerable irregularities of the Λ-doubling have been observed. Themost reasonably explanation for this anomaly is perturbing of the e component of theE 1 Π state by the lying above and unobserved so far 1 Σ + state, as it was suggested byJohns 2 . Simultaneously, the f component of the E state was observed to be quite regularup to the observed rotational level. For the reason mentioned above the individual bandfit was done by means of the least-squares method suggested by Curl and Dane 3 andWatson 4 . In the linear upper E 1 Π, υ = 0 state model the terms values served as the fittedparameters, while the lower state A 1 Π, υ = 0, was represented by the effectiveHamiltonian proposed by Brown et al. 5 In this way precise values of the rotational termsof E 1 Π, υ = 0 state were obtained. Also main rotational constants for the f component ofE 1 Π, υ = 0 state were calculated from usual Hamiltonian method 5 .Fig. 1: Part of the rotational structure of the 0-0 band of the E 1 Π – A 1 Π system of AlH.References[1] W. Szajna, M. Zchiwieja, R. Hakalla, R. Kępa, Acta Phys. Pol. A, 120, 417, 2011.[2] A. Lagerquist, L. E. Lundh, H. Neuhaus, Phys. Scripta, 1, 261, 1970.[3] R.F. Curl, C.B. Dane, J. Mol. Spectrosc., 128, 406, 1988.[4] J.K.G. Watson, J. Mol. Spectrosc., 138, 302, 1989.[5] J.M. Brown, E.A. Colbourn, J.K.G. Watson, F.D. Wayne, J. Mol. Spectrosc., 74,294, 1979.

Poster session, J40 203The CW-CRDS spectra of the 16 O 18 O 16 O ozone isotopologue near 6200cm -1 : experiment and analysis of three new bandsDidier Mondelain 1 , Samir Kassi 1 , Alain Campargue 1 , Alain Barbe 2 , EvgeniyaStarikova 2,3 , Marie-Renée De Backer 2 , Vladimir Tyuterev 21 LIPhy, Université Grenoble, France, E-mails: didier.mondelain@ujf-grenoble.fr,samir.kassi@ujf-grenoble.fr, alain.campargue@ujf-grenoble.fr; 2 Université de Reims,France, E-mails: alain.barbe@univ-reims.fr, mr.debacker@univ-reims.fr,vladimir.tyuterev@univ-reims.fr; 3 LTS, V.E. Zuev Institute of Atmospheric Optics,Russia, E-mail: starikova_e@iao.ruMondelain D.Kassi S.Campargue A.Barbe A.De BackerStarikova E.Tyuterev V.The absorption spectra of 16 O 3 , 18 O 3 and two 18 O enriched ozone samples were recordedby CW-Cavity Ring Down Spectroscopy in the 6170-6340 cm -1 spectral range [1, 2 andrefs therein]. The ozone generation from a mixture of 16 O 2 and 18 O 2 leads to theproduction of the six isotopic species. In order to discriminate between their variousforms, two 16 O 2 / 18 O 2 mixtures with 75/25 and 40/60 relative abundance were used. Bylinear combination of the spectra of the two 18 O enriched ozone mixture with those of16 O 3 [3, 4] and 18 O 3 [5], it was possible to separate the contribution of 16 O 16 O 18 O and16 O 18 O 16 O on one side and that of 18 O 18 O 16 O and 18 O 16 O 18 O on the other side.In the 6200 cm -1 region, three relatively intense A-type bands were analysed in 16 O 3[3, 4] and18 O 3 [5], labeled 2ν 2 +5ν 3 , 5ν 1 +ν 3 and 2ν 1 +2ν 2 +3ν 3 (or ν 1 +ν 2 +5ν 3 ),respectively. More recently, these three bands have been analyzed for the C 16 S O 16 O 18 Oisotopologue [6].In this work, we report the analysis of the corresponding bands of the 16 O 18 O 16 O C 2Visotopologue, located at 6151.381, 6182.305 and 6225.250 cm -1 . Energy levels,effective Hamiltonian and transition moment parameters, statistics of the fits for linepositions and intensities, and examples of comparisons between observed and simulatedspectra will be presented. Comparisons between band centres and rotational constantsderived from the experiment with very recent theoretical predictions from a newpotential function [7] will be discussed.References[1] M.R. De Backer-Barilly, A. Barbe et al, J. Mol. Struct. 780, 225, 2006[2] J. Morville, D. Romanini, A. A. Kachanov, Appl. Phys. 78, 465, 2004[3] A. Barbe, M.R. De Backer-Barilly et al, J. Mol. Spectrosc. 242, 156, 2007[4] A. Barbe, M.R. De Backer-Barilly, S. Kassi et al, J. Mol. Spectrosc. 246, 22, 2007[5] A. Campargue, A.W. Liu, S. Kassi et al, J. Mol. Spectrosc. 255, 75, 2009[6] D. Mondelain, S. Kassi, A. Campargue, A. Barbe et al, J. Phys. B, 2012, submitted[7] Vl. G. Tyuterev, R.Kochanov et al, 2012, in preparation1

204 Poster session, J41Tissue Bonding Ability of Borate Analogue to Hench's BioglassContaining Antibacterial AgentA.M. Hezma 1 , A.M. Abdelghany 21 Spectroscopy Department, National Research Center, 12311, Dokki, Cairo, Egyptahezma@yahoo.com2 Spectroscopy Department, National Research Center, 12311, Dokki, Cairo, Egypta.m_abdelghany@yahoo.comHezma A.M.Abdelghany A.M.Bioactive borate glasses with and without low level doping of (AgO) antibacterialagent in the nano scale were produced by fully replacement of SiO 2 with B 2 O 3 inthe well known Hench's bioglass (45S5) to obtain a new class of scaffold material.Controllable corrosion rates and conversion of prepared glasses to HA by solutionprecipitation reaction in aqueous dilute phosphate solution at 37°C were examinedusing X-ray diffraction to identify the crystalline phases that precipitated withinthese samples during the treatment. Fourier transform spectroscopy was used tojustify the function of hydroxyapatite as an indication of the bioactivity potential ofthe studied glasses after immersion in aqueous phosphate solution. The results areinterpreted on the basis of current views on the corrosion mechanism of suchglasses in relation to their composition and constitution.Furthermore, antimicrobial activity of the prepared glasses were studied againstGram-negative bacteria: Escherichia coli, Gram-positive Bacillus cereus, Bacillussubtilis using minimum inhibitory zone (MIZ) method.

Poster session, J42 205High Resolution Spectroscopy and Vibrational Dynamicsof Methane 12 CH 4 and 13 CH 4 up to 12000 cm -1O. N. Ulenikov 1, 2 , E. S. Bekhtereva 1, 2 , S. Albert 1 , S. Bauerecker 1, 3 ,H.-M. Niederer 1 , and M. Quack 11 Physical Chemistry Laboratory, ETH-Zürich, CH-8093, Zürich, Switzerland; 2 TomskState University, Physics Department, 634050, Tomsk, Russia; 3 Technische UniversitätBraunschweig, D - 38106, Braunschweig, GermanyUlenikov O.N.Bekhtereva E.S.Albert S.Bauerecker S.Niederer H.-M.Quack M.The present work is part of a larger study of a systematic analysis of the spectra of methaneisotopomers 1, 2 in relation to the potential hypersurface of methane. 3 We report infraredspectra of 12 CH 4 and 13 CH 4 in the range 6500 to 12000 cm -1 measured with the Zurichinterferometer Bruker IFS 125 prototype (ZP 2001) at 80 K in a collisional-cooling cell withoptical paths ranging from 5 to 10 m. A preliminary analysis for both isotopic species wascarried out and 13 new band centers were obtained for 12 CH 4 as well as 8 new centers for13 CH 4 with an accuracy of 0.0001 - 0.0003 cm -1 from the direct experimental transitions. The13 new band centers were added to 82 previously known band centers of the 12 CH 4molecule, and a set of 26 vibrational, tetrahedral splitting, and resonance parameters wasobtained from the fit of all 95 values of band centers. The set of parameters obtainedreproduces the band centers with a root mean square deviation of about 1 cm -1 . In theanalysis symmetrized vibrational functions have been constructed in the formalism of"irreducible tensorial sets", deriving equations which describe tetrahedral splitting of thestates with the polyad quantum number N≤4. On that basis, band centers of all vibrationalstates which correspond to N≤4 (practically, up to 12000 cm -1 ) have been estimated.Comparison of the known experimental band centers of 13 CH 4 with the values of bandcenters predicted with the isotopic relations showed good agreement. In the final step, resultsobtained with the isotopic relations, were used to find new bands of the 13 CH 4 species in theregion between 6500 and 12000 cm -1 . As a result, centers of new 8 bands were determinedwith high accuracy from the direct experimental transitions by assignment of the P(1) line inthe cold spectra.References[1] O. N. Ulenikov, E. S. Bekhtereva, S. Albert, S. Bauerecker, H. Hollenstein, and M.Quack, J. Phys. Chem., A 113, 2218-2231, 2009.[2] O. N. Ulenikov, E. S. Bekhtereva, S. Albert, S. Bauerecker, H. Hollenstein, and M.Quack, Mol. Phys., 108, 1209-1240, 2010.[3] R. Marquardt and M. Quack, J. Chem. Phys.1998, 109, 10628-10643; J. Phys. Chem., A108, 3166-3181, 2004; and in Handbook of High Resolution Spectroscopy, M. Quackand F. Merkt eds., Wiley, Chichester 2011.

Ioannes Marcus MarciKSeptember 6, Thursday, 16:00 – 17:30

208 Ioannes Marcus Marci, K2A Particle Physics Laboratory Inside a Molecule: Frequency-CombMolecular Ion Spectroscopy and the Electron's Electric DipoleMomentCornell E.Eric Cornell and the JILA eEDM CollaborationJILA, University of Colorado and National Institute of Standards and Technology andPhysics Department, University of Colorado, Boulder, Colorado, USA.An improved measurement of the electron’s electric dipole moment (eEDM) wouldprovide a sensitive test for physics beyond the Standard Model of particle physics. Apolar molecule provides the ideal laboratory for applying high electric fields to the spinof an electron; asymmetries in the electron will lead to specific asymmetries in themolecule’s spectrum. I will describe ongoing progress by the JILA eEDM collaborationtowards an eEDM measurement based on precision ion-trap spectroscopy on HfF+ andon ThF+. A wide range of spectroscopic techniques are employed: two-colorphotoionization, two-color photodissociation and coherent Raman population transfer.The necessary preliminary survey spectroscopy was accomplished by a recentlydeveloped technique of cavity-enhanced, frequency-comb velocity-modulation ionspectroscopy.

Invited LecturesLSeptember 7, Friday, 9:00 – 10:30

210 Invited Lectures, L1Theoretical Simulation of Molecular Spectra for Astrophysical andAtmospheric Applications: Cool Stars, Brown Dwarfs and ExtrasolarPlanetsSergei N. Yurchenko 1Yurchenko S.N.1 Department of Physics and Astronomy, University College London, London, WC1E6BT, UK, s.yurchenko@ucl.ac.ukMost information on the Universe around us has been gained by astronomers studyingthe spectral signatures of astronomical bodies. Interpreting these spectra requires accessto appropriate laboratory spectroscopic data as does the construction of associatedatmospheric models. The spectral characterization of astrophysical objects such as coolstars, brown dwarfs and extrasolar planets, that are cool enough to form molecules intheir atmospheres, requires fundamental data for all species that contribute significantlyto their opacity. However, with a few notable exceptions such as water and ammonia,the existing molecular line lists are not sufficiently accurate or complete. Modellingplanetary and stellar atmospheres is difficult as their spectra are extremely rich instructure and their opacity is dominated by molecular absorbers, each with hundreds ofthousands to many billions of spectral lines which may be broadened by high-pressureand temperature effects. Despite many attempts and some successes in the synthesis oftransition lists for molecular absorbers, reliable opacities for many important species arestill lacking.In this contribution I will present a new project, called ExoMol, which aims tosystematically provide line lists for molecules of key astronomical importance. About30 molecules have been selected to be those most likely to be present in theatmospheres of hot astronomical body like extra-solar planets, brown dwarfs and coolstars, where the opacity data is currently either not available, or else is inadequate forinclusion in accurate modelling. We are using first principles quantum mechanicalmethods and empirical tuning based on laboratory spectroscopic data and makingextensive use of state-of-the-art computing. The line lists and other information aboutthe project will be made available via the ExoMol website: www.exomol.com. A moredetailed description of the aims, scope and methodology of the project can be found inthe article [1].This work is supported by ERC Advanced Investigator Project 267219.References[1] J. Tennyson and S. N. Yurchenko, MNRAS (2012), in press; arXiv:1204.0124

Invited Lectures, L2 211Collision-Induced SpectroscopyLothar FrommholdUniversity of Texas, Austin, TX, U.S.A., frommhold@physics.utexas.eduFrommhold L.Even so-called infrared inactive gases (hydrogen, nitrogen,… ) absorb infrared radiationstrongly, if gas densities are sufficiently high. This so-called collision-inducedabsorption (CIA) may be thought of being a “supermolecular” process, which arisesfrom a complex of two (or more) interacting atoms or molecules, instead of anindividual molecule or monomer. Intermolecular van der Waals interactions generatetransient dipoles and thus infrared spectra by the same mechanisms that are responsiblefor the van der Waals forces (mainly electron exchange, multipolar induction,dispersion force). CIA spectra are as common as the van der Waals forces themselves.Interaction-induced dipoles and their spectra are typically “weak” and often gounnoticed, but they increase quadratically with density (or even with higher-orders ofdensity) and usually dominate observable spectra at high density. The leading linearterm of virial expansions of spectral intensities represents “allowed” spectra (where theyexist) and the higher-order terms arise from the interaction-induced processes of pairs,triples,… of interacting molecules. Interaction- induced properties are often called“collision-induced”, but they occur as well in non- collisional molecular complexes;supermolecular complexes may be considered to be bound (“van der Waals molecules”)or “dissociated” ( ! free collisional complexes). We consider here bound ! bound,bound ! free, free ! bound, and (for the most part!) free ! free optical transitions ofbinary and higher-order supermolecules. Astronomers dealing with systems such assolar and extra-solar planets, cool white dwarf stars, cool main sequence stars, so-calledfirst stars (star formation), etc. take a special interest in CIA, which under manyconditions is a major source of the opacities commonly encountered in such work;Earth-bound observations must often be corrected for collision-induced absorption inthe atmosphere, etc., etc. Other applications are known in remote sensing and airpollution. Practical applications like these require tables of opacities arising frommolecular pairs, such as H2–H2, H2–He, H2–H, H–He,… as functions of temperature(from ! 20 K to thousands of kelvin), and for frequencies from the microwave and farinfrared regions to the visible (and even beyond). Laboratory measurements are limitedto relatively small frequency bands and low temperatures (< several hundred kelvin) sothat we decided to do extensive ab initio calculations. Such calculations proceed in twosteps: 1. quantum chemical computations of induced dipole surfaces (IDS) and potentialenergy surfaces (PES), and 2. molecular scattering calculations with the molecular paircoupled to the electromagnetic field 1 . The resulting pair spectra are shown to be in closeagreement with laboratory measurements where they exist. Extensive opacity tables forastrophysical applications are either available 2 or near completion. First steps have alsobeen taken to deal with three-body and higher-order induction effects. In conclusion wemention similar experimental and theoretical work on collision-induced Raman spectraof gases, liquids and solids, and the virial expansions of various properties of densegases (Clausius-Mossotti and Lorentz-Lorenz equations).References[1] L. Frommhold. Collision-induced Absorption in Gases. Cambridge University Press(1993 and 2006)[2] C. Richard et al. New Section of the HITRAN database: Collision-inducedabsorption (CIA). J.Q.S.R.T. (2011), doi:10.1016/j.jqsrt.2011.11.004

Contributed LecturesMSeptember 7, Friday, 11:00 – 12:30

214 Contributed Lectures, M1Flexible molecules: a challenge for rotational spectroscopy andcomputational methods: The rotational spectra of 2-fluorobenzylamine, and methylaminoethanolSonia Melandri; Camilla Calabrese; Assimo Maris; Luca Evangelisti; WaltherCaminatiDepartment of Chemistry "G. Ciamician”, University of Bologna, Via Selmi 2, I-40126Bologna, Italy. sonia.melandri@unibo.itMelandri S.Calabrese C.Maris A.Evangelisti L.Caminati W.The high number of low energy conformations and the presence of large amplitudemotions taking place through shallows potential energy surfaces are peculiar of flexiblemolecules which represent a challenge for rotational spectroscopy. The conformationalspace of such molecules is generally shaped by non bonding interactions occurringwithin the molecule or with the surroundings. These interactions can be changeddrastically through substitution of even a single atom.We report the rotational study of 2-fluorobenzylamine (2FBA) and methylaminoethanol(MAE) performed by Molecular Beam Fourier Transform Microwave Spectroscopy(MBFTMW) and Free Jet Absorption Microwave Spectrocopy (FJAMW). For thesespecies it has proved essential to compute the complete potential energy surfaces relatedto the low amplitude modes. This has been calculated at the B3LYP/6-311++G** levelof theory while the stable geometries have been characterized MP2/6-311++G**.The study of 2FBA is an example of the effects of fluorine substitution which is acommon technique to change the physicochemical properties of materials and drugs.The rotational spectra show the presence of two of the four stable conformers predictedwith quantum chemical calculations: the global minimum is stabilized by anintramolecular hydrogen bond between the fluorine atom and one hydrogen of theaminic group, another conformer is characterized by a complex tunnelling motion of theaminic hydrogen atom and a third one relaxes because of the low barrier tointerconversion. Significant differences with respect to benzylamine have beenobserved.The interest in the conformational properties of MAE is twofold: in the first place,aminoethanol and thus also MAE can be considered precursors of aminoacids in theinterstellar medium 1 and secondly, the MAE side chain is present in importantbiological molecules such as adrenaline. The conformational preferences of MAE aredominated by the intramolecular hydrogen bond between the OH and NH 2 groups andits flexibility and asymmetry generate a very high number of conformers. 24 stableconformations have been predicted and two conformers were observed by FJAMWspectroscopy with our 60-72 GHz spectrometer. With respect to a previous study 2 wehave extended the observed frequency range, partly reassigned the rotational spectrumof one of the conformers and determined the nuclear quadrupole constants. The searchfor higher energy conformers has also been undertaken.References[1] S. Charnley , in Proceedings of the workshop: The bridge between the Big Bang andBiology, CNR, Italy 1999.[2] R. E. Penn and L.W. Buxton, J. Mol. Spectrosc. 56, 229, 1975.

Contributed Lectures, M2 215Rotational Spectra of Sugars:The Six Most-Stable Conformations of RiboseEmilio J. Cocinero 1 , Alberto Lesarri 2 , Patricia Écija 1 , Francisco J. Basterretxea 1 ,Jens-Uwe Grabow 3 , José A. Fernández 1 , Fernando Castaño 11 Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad delPaís Vasco, Ap. 544, 48080 Bilbao (Spain); emiliojose.cocinero@ehu.es2 Departamento de Química Física y Química Inorgánica, Facultad de Ciencias,Universidad de Valladolid, 47011 Valladolid (Spain); lesarri@qf.uva.es3 Institut für Physikalische Chemie & Elektrochemie, Gottfried-Wilhelm-LeibnizUniversität Hannover, 30167 Hannover (Germany)Cocinero E.J.Lesarri A.Ecija P.Basterretxea F.J.Grabow J.-U.Fernandez J.A.Castano F.Sugars have been elusive to spectroscopic studies. Here we report a rotational study ofthe aldopentose ribose. Aldopentoses are structural polymorphs which exhibitalternative linear or cyclic forms, closing either five-membered (furanose) or sixmembered(pyranose) rings. In both rings or anomers are possible depending on theorientation of the hydroxy group at the anomeric carbon. -Furanose is predominant inribonucleosides and other biochemically relevant derivatives, but is -furanose thenative form also of free ribose? Recent condensed-phase X-ray 1 and older NMR 2 studiesdelivered conflicting results. In order to solve this question we conducted a microwaverotational study on D-ribose using ultrafast UV laser vaporization. 3 The spectrumrevealed six conformations of free ribose, preferentially adopting -pyranose chairs aswell as higher-energy -pyranose forms. The spectrum also allowed for unambiguousdistinction between different orientations of the hydroxy groups, which stabilize thestructures by cooperative hydrogen-bond networks. No evidence was observed in thegas-phase of the /-furanoses or linear forms found in the biochemical derivatives.Fig. 1: The most stable conformations of D-ribose. 3[1] D. Šišak, L. B. McCusker, G. Zandomeneghi, B. H. Meier, D. Bläser, R. Boese, W.B. Schweizer, R. Gylmour, J. D. Dunitz, Angew. Chem. Int. Ed. 2010, 49, 4503.[2] a) R. U. Lemieux, J. D. Stevens, Can. J. Chem. 1966, 44, 249. b) E. Breitmaier, U.Hollstein, Org. Magn. Reson. 1976, 8, 573.[3] E. J. Cocinero, A. Lesarri, P. Écija, F. J. Basterretxea, J. U. Grabow, J. A.Fernández, F. Castaño, Angew. Chem. Int. Ed. 2012, 51, 3119.

216 Contributed Lectures, M3Continuous-wave stimulated Raman spectroscopy inside a hollow-corephotonic crystal fiberJosé-Luis Doménech 1 , Maite Cueto 2Instituto de Estructura de la Materia (IEM-CSIC), Serrano 123, 28006 Madrid Spain1 jl.domenech@csic.es; 2 alfmaite@gmail.comDomenech J.-L.Cueto M.Hollow-core photonic crystal fibers 1 (HCPCF) have raised new opportunities to studylight-matter interaction. Such fibers guide light due to the band-gap effect produced byan array of smaller channels which surrounds a central hollow core with a few μmdiameter. The tight confinement of light inside the core, that can be filled with gases,as well as a long interaction length, make it possible to devise new ways to do lowsignal level spectroscopy, as is the case of high resolution stimulated Ramanspectroscopy (SRS). Owyoung et al. 2 demonstrated high resolution continuous waveSRS in 1978 and, shortly afterwards, he developed the quasi-continuous SRS technique,which today remains the best compromise between resolution and sensitivity for gasphasehigh resolution Raman spectroscopy. In that set-up, a cw-single mode probe laserexperiences a transient gain or loss of power caused by the interaction with a high peakpower pulsed laser when their frequency difference matches that of a Raman-allowedtransition of a sample. In the quasi-cw technique, the Fourier transform of the timeprofile of the pump pulses limits the instrumental resolution, typically a few 10 -3 cm -1 .In this work, we show the possibility of fully cw stimulated Raman spectroscopy, usinga gas cell built around a HCPCF to overcome the limitations posed by the weakness ofthe stimulated Raman effect when not using pulsed sources. The interaction length (1.2m), longer than that of a multiple pass refocusing cell, and the narrow diameter of thecore (4.8 μm), can compensate for the much lower laser powers used in the cw set-up.On the other hand, the experimental complexity is considerably reduced and theinstrumental resolution is pushed down to the MHz level (below 10 -4 cm -1 ), limited bythe frequency jitter of the stabilized cw lasers. At present, we have demonstrated thefeasibility of the experiment and proved a spectral resolution better than 0.005 cm -1 inthe unresolved Q-branch of the ν 1 component of the Fermi dyad CO 2 at 1388 cm -1 .References[1] P. St. Russell, Science 299, 358, 2003[2] A.Owyoung, C. W. Patterson, R S. McDowell, Chem. Phys. Lett. 59, 156, 1978

Contributed Lectures, M4 217New model for ab initio ground electronic state potential energy surfaceof the ozone molecule and extended vibration predictionsVladimir Tyuterev 1 , Roman Kochanov 2,1 , Sergei Tashkun 2 , Filip Holka 3 , Peter Szalay 41 GSMA, Université de Reims, France, vladimir.tyuterev@univ-reims.fr, 2 LTS, Zuev Instituteof Atmospheric Optics, Tomsk, Russia roman2400@rambler.ru , tashkun@rambler.ru, 3 MSTFaculty, Slovak University of Technology, Trnava, Slovak Republic, filip.holka@stuba.sk,4 Institute of Chemistry, Eotvos University, Budapest , Hungary, szalay@chem.elte.hu,Tyuterev V.Kochanov R.Tashkun S.Holka F.Szalay P.An accurate determination of the ozone potential energy surfaces (PES) is a prerequisite fortheoretical calculations of complex kinetics of formation, dissociation, and recombination ofthe ozone molecule 1 . Previous band centres predictions for recent analyses of high-resolutionspectra 2-5 which are expected to bring valuable information on the ozone properties have beencarried out with empirically determined PES 6 . In order to extend the validity of the groundelectronic state PES at higher energy range we propose a new analytical PES representation inorder to describe a very complicated shape of the surface along the transition state to thedissociation. This work is based on new ab initio calculations approaching the presentcomputational limits 7 , accounting for the extrapolation to complete basis set (CBS) limit, sizeconsistencyand relativistic corrections. To build the PES along the minimum energy path weextended the electronic structure calculations of ref.7 to much larger grid of nuclearconfigurations. Graphical software useful for the study of the shape of the PES wasdeveloped. Vibration energies up to dissociation and the nodal structures of 3D variationallycomputed wave functions will be presented as well as comparisons of predictions withavailable experimental data 2-5 . Comparisons with previously available spline PESapproximations 8 , the effect of the reef barrier and the normal mode assignment issues will bediscussed.References[1] R. Schinke, S. Grebenshchikov, M. Ivanov, et al, Ann. Rev. Phys. Chem. 57, 625 (2006)[2] A. Campargue, A. Barbe, M.R. De Backer-Barilly et al, PCCP,10, 2925 (2008)[3] A. Campargue, A. Liu, S. Kassi, et al, J. Mol. Spectrosc, 255, 75 (2009)[4] A. Barbe, M.R. De Backer-Barilly, V. Tyuterev, et al, J Mol Spectrosc., 269,175 (2011)[5] E. Starikova, A. Barbe, M.-R. De Backer-Barilly et al JQSRT , in press (2012)[6] V. Tyuterev, S. Tashkun , D. Schwenke et al, CPL, 316,271–9 (2000)[7] F. Holka, P. Szalay, T. Muller, V. Tyuterev, JPC A, 114, 9927-9935 (2010)[8] R. Siebert, P.Fleurat-Lessard, R. Schinke, et al . JCP, 116, 9749 (2002)

218 Contributed Lectures, M5High-precise spectrometry of the terahertz frequency range: methodsand devicesVladimir L. Vaks 1 , Sergey I. Pripolzin 1 , Alexander N. Panin 1 and Dmitry G.Paveliev 21 Institute for Physics of Microstructures RAS, Russia, elena@ipm.sci-nnov.ru;2 Lobachevsky State University of Nizhny Novgorod, Russia, pavelev@rf.unn.ruVaks V.L.Pripolzin S.I.Panin A.N.Paveliev D.G.We present a high precise THz technique (frequency synthesizers and spectrometers)for various applications such as noninvasive medical diagnostics and security systems.The cornerstone of the presented devices is multipliers and mixers based on quantumsuperlattice structures.We have realized the generation of THz radiation with using the subTHz synthesizersbased on e.g. backward wave oscillator (BWO) (OV-76, 118-178 GHz) or Gunngenerator (97.5-117.0 GHz) with phase-lock loop (PLL) of reference generator andfrequency multipliers on nanostructures – quantum semiconductor superlattices (QSS).The QSS are more effective for frequency transformation and detection, due to thelower values of inertness and parasitic capacitances and presence of negativedifferential conductivity (till 1 THz) on the volt-ampere characteristic. The possibility ofthe generation of THz radiation harmonics with using the frequency multipliers on QSSwas studied. The investigations with using IR Fourier spectrometer (“BOMEM” DA3.002) with helium Si-Composite Bolometer (4,2 K) were carried out. Experimentally wehave got the 54 th harmonic with frequency of 8.1 THz.The application of harmonic mixers based on QSS allows essentially simplifying a THzsynthesizer’s scheme and improving reliability and stability of the BWO operation insynchronization mode for all generation range (up to 1.25 THz). We have elaboratedsynthesizers of 667 - 857 GHz, 789 - 968 GHz, 882 - 1100 GHz frequency ranges.The possibilities of using the quantum cascade lasers (QCL) with frequency sweeping andmixing the frequencies of diode lasers on fast switch for nonstationary gas spectroscopy asradiation sources of THz frequency range are investigated. The effect of heating the QCLwhich brings to changes of width of forbidden gaps of QCL structure and hence to changesof energy levels in the system and refraction coefficient of excited modes of structure isused for frequency sweeping of QCL radiation.The analytical method of THz spectroscopy developed in IPM RAS is based onnonstationary effects (free damping polarization, fast sweeping the radiation frequency).The periodic switching the phase (or frequency) of radiation interacting in resonancewith the medium leads to rising the processes of transient radiation and absorption,periodic appearing and decaying the macroscopic polarization induced. The subTHzspectrometer based on the phase-switching of the BWO’s radiation on the gas, and alsotime-domain registration is presented. The spectrometer of 1-2.5 THz frequency range(with registration of a signal in time area) based on solid-state radiation sources isperformed. The gas spectrometers developed are intended for ecological monitoring;investigations in the chemistry of high pure substances; control of hi-tech processes aswell as for medical diagnostics.The work is supported by RFBR projects 10-08-01124-a, 11-02-97051-r_povolje_a, 11-02-12203-ofi-m_a, 11-02-12195-ofi-m_a; Program of the Presidium RAS “Thefundamental basis of nanostructures and nanomaterials technologies”; Teradec047.018.005, Project NATO.EAP.SFPP 984068.

Contributed Lectures, M6 219Infrared spectroscopy of gaseous acetylene mixtures from low to hightemperatures.Miguël Dhyne 1,2 , Pierre Joubert 2 , Jean-Claude Populaire 1 , Laurent Fissiaux 1 ,Muriel Lepère 11 Laboratoire Lasers et Spectroscopies, PMR, University of Namur (FUNDP), Belgium;2 Institut UTINAM, University of Franche-Comté (Besançon), France,miguel.dhyne@fundp.ac.beDhyne M.Joubert P.Populaire J.-C.Fissiaux L.Lepere M.In the last decades, laser spectroscopic techniques have been greatly improved, inparticular their applications to atmospheric monitoring 1-3 and combustion diagnostics 4 .To retrieve the C 2 H 2 abundance in some of these media, the broadening and shiftcoefficients of C 2 H 2 lines and their temperature dependencies are needed.This work is devoted to the study of the temperature dependence of the collisionalbroadening and shift coefficients of infrared absorption lines of self-perturbed acetyleneand diluted in nitrogen, hydrogen and xenon.Measurements are carried out by tunable diode-laser spectroscopy 5 at very highresolution, for lines in the ν 4 + ν 5 ro-vibrational band, located around 1330 cm −1 .Different experimental conditions of pressure and temperature (extending from 170 K to500 K) are considered. The determination of the broadening widths and shifts is realizedby theoretical line profile (Voigt 6 , Rautian 7 , Galatry 8 ) fits on the experimental lineshape.For the H 2 -C 2 H 2 mixture, theoretical investigations are done in order to retrieve thetemperature dependence of the broadening coefficients. These calculations are obtainedusing the semiclassical Robert-Bonamy 9 approach based on an ab initio PotentialEnergy Surface (PES) 10 .References[1] J. Rudolph, D.H. Ehhalt and A. Khedim, J. Atmos. Chem. 2, 117, 1984.[2] W. Macy Jr., Icarus 41(1), 153, 1980.[3] S.J. Kim, T.R. Geballe, K.S. Noll and R. Courtin, Icarus 17, 522, 2005.[4] Z.S. Li, M. Linvin, J. Zetterberg, J. Kiefer and M. Aldén, Proceeding of theCombustion Institute 31(1), 817, 2007.[5] L. Fissiaux, G. Blanquet, M. Lepère, J. Quant. Spectrosc. Transfer 113, 1233, 2012.[6] B.H. Armstrong, J. Quant. Radiat. Transfer 7, 61-88, 1967.[7] S.G. Rautian and I.I. Sobel'man, Sov. Phys. Usp. Engl. Transl. 9, 701-16, 1967.[8] L. Galatry, Phys. Rev. 122, 1218-230, 1960.[9] D. Robert, J. Bonamy, J. Phys. 40, 923, 1979.[10] F. Thibault, S.V. Ivanov, O.G. Buzykin, L. Gomez, M. Dhyne, P. Joubert, M.Lepère, J. Quant. Spectrosc. Radiat. Transfer 112, 1429, 2011..

Contributed LecturesNSeptember 8, Saturday, 9:00 – 12:30

222 Contributed Lectures, N1Millimeter-wave spectrum of the orthoH 2 –CO Molecular Complex:New Measurements and AssignmentsLeonid Surin 1,2 , Alexey Potapov 1 , Stephan Schlemmer 11 I. Physikalisches Institut, University of Cologne, Germany, surin@ph1.uni-koeln.de;2 Institute of Spectroscopy, Russian Academy of Sciences, Troitsk, RussiaSurin L.Potapov A.Schlemmer S.The rotational motion of H 2 is only slightly hindered in the H 2 –CO complex, and twonuclear spin modifications of H 2 give rise to completely distinct, though overlapping,paraH 2 – and orthoH 2 –CO spectra. In the cold molecular environment required forefficient formation of the H 2 –CO complexes, only the lowest states, i.e., j H2 = 0 forparaH 2 and j H2 = 1 for orthoH 2 are significantly populated. The IR and MW spectra ofparaH 2 –CO resembled Rg–CO (Rg = rare gas) spectra and their analysis wasstraightforward in the past [1-3]. Those results provided very valuable indirectinformation about the interaction energy surface and fairly good agreement betweenexperiment and theory was achieved for paraH 2 –CO [4]. However, due to the characterof the H 2 motion in paraH 2 –CO, only very limited information about the dependence ofthe potential on H 2 orientation can be gained from those experimental data. Thehydrogen molecule anisotropy of the H 2 –CO surface can be much more extensivelyprobed in the orthoH 2 –CO spectrum. Such IR and MW spectra have been recorded, buthave not been assigned due to their complexity.Very recently the assignments of the most experimental transitions became possible dueto the new ab initio interaction energy surface for H 2 –CO computed on the sixdimensionalgrid including the dependence on the H–H and C–O separation [5]. TheorthoH 2 –CO complex is again experimentally investigated in a molecular jet expansionusing OROTRON intracavity millimeter-wave spectrometer. The vast part of theresulting spectrum has been interpreted by comparison with the theoretical and IRspectra. Altogether 30 transitions of orthoH 2 –CO were assigned in the frequency rangeof 80-150 GHz. These results were used to build the empirical pattern of the rotationalenergy levels.The authors acknowledge the Deutsche Forschungsgemeinschaft (Grants SU 579/1,SCHL 341/8) and the Russian Foundation for Basic Research (Grant 12-03-00985) forfinancial support.References[1] A.R.W. McKellar, J. Chem. Phys. 108, 1811, 1998[2] I. Pak, L.A. Surin, B.S. Dumesh, D.A. Roth, F. Lewen, and G. Winnewisser,Chem. Phys. Lett. 304, 145, 1999[3] A.V. Potapov, L.A. Surin, V.A. Panfilov, B.S. Dumesh, T.F. Giesen, S. Schlemmer,P.L. Raston and W. Jäger, AstrophysJ. 703, 2108, 2009[4] P. Jankowski and K. Szalewicz, J. Chem. Phys. 123, 104301, 2005[5] L.A. Surin, A.V. Potapov, S. Schlemmer, P. Jankowski, A.R.W. McKellar, andK. Szalewicz, in preparation

Contributed Lectures, N2 223Two- dimension study of methanol internal rotation in argon matrix.Gleb G. Pitsevich 1 , George A. Pitsevich 2 .1 Belarusian State University, Belarus, pitsevich@bsu.by; 2 Belarusian State University,Belarus, gapitsevich@gmail.comPitsevich G.G.Pitsevich G.A.As demonstrated by the recent studies 1 , the matrix affects to the height of the internalrotation barriers of methanol isolated in the solid matrix. That is reflected by changes insplitting of the torsional states. This splitting has been considered as one of the possiblemechanisms responsible for the appearance of a multiplet structure of some absorptionbands in low temperature FTIR spectra of CH 3 OH. Since the FTIR spectra show nosigns of overall molecule rotation and at the same time there are bands due to internalrotation, we assumed that the axis of rotation (C-O) is fixed relative to the argon atoms.For estimation of argon matrix effect on internal motion in methanol, the configurationincluding a molecule of methanol and eight argon atoms, initially positioned at thevertices of the cube, was optimized. Then the argon atoms were space-fixed and rotationof methyl and hydroxyl groups with respect to the argon lattice was simulated. In thecase of a methyl group rotation by steps of 20º the hydroxyl group position wasadditionally fixed relative to the matrix, and vice versa. Besides, all other internalparameters of СН 3 ОН were optimized. It was computed 64 points on potentialsurface U U( OH, CH) U( 2 , 2 / 3)3OH k CH n .3We were looking for potential surface in the form:i( k OH 3 n CH ) (1)3U (OH,CH) A3k , ne where nk , 3. Then we introduced the following new coordinates:s ;CH3OHIIt I I I ICH3OHCH3CH3 OH CH3 OHwhere ICH 3, IOH- inertial parameters of CH 3 and hydroxyl groups with respect to C-Obond. Substituting (2) in (1) the potential surface in new coordinates ( U U( s, t)) wasobtained. The Schrodinger equation for st , takes the form:where2 2 C D U ( s, t) E 02 2stI IC D ;2 I ( I I ) 2( I I )OH CH3; Ireduce;reduce CH3 OHWe represented potential function as: U( s, t) US( s) UT ( t) UST ( s, t), whereUS( s) U( s,0); UT ( t) U(0, t); UST ( s, t) U( s, t) U( s,0) U(0, t). So we solve the(3) using this representation for potential energy and perturbation theory methods. Thepositions of torsional energy levels, wave functions and transition probabilities werefound.kn ,CH3OHOH(2)(3)(4)References[1] Y.P. Lee, Y.J. Wu, R.M. Lees, L.H. Xu, J.T. Hougen, Science. 311, 365, 2006

224 Contributed Lectures, N3Spectroscopy of a major complex organic molecule: Mono-DeuteratedDimethyl EtherCyril Richard 1 , Laurent Margulès 1 , Roman A. Motiyenko 1 , Peter Gröner 2 ,Laurent H. Coudert 3 , Jean-Claude Guillemin 41 Laboratoire PhLAM, UMR 8523 CNRS, Bât. P5, Université des Sciences etTechnologies de Lille 1, 59655 Villeneuve d'Ascq Cedex, France,cyril.richard@phlam.univ-lille1.fr; 2 Department of Chemistry, University of Missouri-Kansas City, Kansas City, MO 64110-2499, USA; 3 LISA, CNRS/Universités Paris Estet Paris Diderot, 61 Avenue du Général de Gaulle, 94010 Créteil, France; 4 SciencesChimiques de Rennes, UMR 6226 CNRS – ENSCR, Avenue du Général Leclerc, CS50837, 35708 Rennes Cedex 7, FranceRichard C.Margules L.Motiyenko R.A.Groner P.Coudert L.H.Guillemin J.-C.Dimethyl ether is one of the most abundant molecules in star-forming regions. Likeother complex organic molecules, its formation process is not yet clearly established.The study of deuteration may provide crucial hints 1 .The mono-deuterated species (CH 2 DOCH 3 ) is still a relatively light molecule; itsspectrum is the most intense in the THz domain even at ISM temperatures (100/150 K).Therefore, it is necessary to measure and assign its transitions in this range in order tobe able to compute accurate predictions which should allow us to detect it with ALMA,expected to be a powerful tool to observe such isotopic species. In this context, spectrabetween 50 and 950 GHz were recorded in Lille with a solid-state submillimeter-wavespectrometer.The starting point of the analysis was the centimeter-wave measurements carried out in2003 for almost all isotopic species 2 . Results concerning the symmetric conformer ofthe mono-deuterated species will be presented in the paper. The fits performed with theERHAM code 3 will be discussed. Theoretical developments are in progress in order totreat the case of the asymmetric conformer.This work is supported by the CNES and the Action sur Projets de l'INSU, PCMI. Thiswork is also funded by the ANR-08-BLAN-0054 and ANR-08-BLAN-0225 contracts.References[1] Ceccarelli, Caselli, Herbst, et al., (eds.), University of Arizona Press, Tucson, 951,47, 2007[2] Niide et al., J. Mol. Spectrosc. 220, 65, 2003[3] Groner, J. Chem. Phys. 107, 4483, 1997

Contributed Lectures, N4 225Spectroscopic Observation of Benzyl-type Radicals using a Techniqueof Corona Excited Supersonic ExpansionYoung Wook Yoon 1 , Sang Kuk Lee 21 Department of Chemistry, Pusan National University, Korea, yywook630@naver.com2 Department of Chemistry, Pusan National University, Korea, sklee@pusan.ac.krLee S.K.Yoon Y.W.The benzyl radical, a prototype of aromatic free radical, has been believed to be a keyintermediate in aromatic chain reactions and the subject of numerous spectroscopicworks. On the other hand, benzyl-type radicals, ring-substituted benzyl radicals havereceived less attention due to the difficulties associated with the identification of thespecies and possible rearrangement of substituents at the transition state.The dimethylbenzyl chlorides were employed as precursors to generate each isomericdimethylbenzyl radical, 1 from whose spectra we clearly confirmed the assignments ofeach species in the spectrum observed from polymethylbenzenes. From the analysis ofthe spectra, we identified the benzyl-type radicals formed in the corona discharge of theprecursor and determined the electronic energy and several vibrational modes in the D 0state to confirm the assignments of bi-substituted benzyl radicals by comparison with anab initio calculation. The origin band shows increased shift to red region due to thesynergic effect of two substituents into benzene ring. 2 The shift of the origin band of themost of the poly-substituted benzyl radicals is comparable to the summation of thecontribution of each substituent regardless of the nature of substituent. However, thebenzyl-type radicals with substituent at the 4-position always show much smaller shiftthan others, for which we tried to explain the shift of the origin band using a simplemolecular orbital theory. The new model describes well the shift of the origin band ofthe homo- and hetero-substituted benzyl-type radicals for CH 3 and F substituents.Cl* *ClCl******* *19500 20000 20500 21000 21500 22000Wavenumber (cm -1 )References[1] Y. W. Yoon, S. K. Lee, J. Chem. Phys. 135, 214305, 2011.[2] Y. W. Yoon, S. K. Lee, J. Chem. Phys. 136, 024309, 2012.

226 Contributed Lectures, N5Gas phase infrared and near infrared spectroscopy of a mediumstrength hydrogen bond molecular complex at room temperatureLin Du, Henrik G. KjaergaardDepartment of Chemistry, University of Copenhagen, Denmark, lindu@chem.ku.dkDu L.Kjaergaard H.G.The gas phase spectroscopy of the hydrogen bond complex formed betweendimethylamine (DMA) and methanol (MeOH) has been measured with Fouriertransform infrared (FTIR) spectrometer. The spectra have been recorded in the 1100 to14000 cm -1 region using long path conventional spectroscopy techniques. The spectra ofthe MeOH-DMA complex are obtained by spectral subtraction of the monomer spectrafrom spectra recorded of the mixture. The OH-stretching overtone transitions (Δv = 1 -3) and the NH-stretching overtone transitions (Δv = 2, 3) of the MeOH-DMA complexare obtained in the gas phase at room temperature. The second overtone transitions ofthe hydrogen bonded OH-stretching and the free NH-stretching in the MeOH-DMAcomplex are assigned to be at 9370 and 9615 cm -1 , respectively. We report the firstmeasurement of the second overtone transitions for a medium strength hydrogen bondcomplex in the gas phase at room temperature. The measured red shifts of thefundamental, and first and second overtones of the hydrogen bonded OH-stretchingtransitions are 301, 694, 1162 cm -1 , respectively, compared to the correspondingtransitions of methanol. We did not observe the NH-stretching fundamental transitionbecause it is expected to be overlapped with the OH-stretching fundamental transitionbut ~6000 times weaker. The enthalpy of hydrogen bond formation for MeOH-DMA inthe temperature range of 298 and 358 K is determined to be -35.8 ± 3.9 kJ mol -1 bytemperature dependent measurements of the OH-stretching fundamental transition band.We complement the experimental results with quantum chemical calculations using theexplicitly correlated CCSD(T)-F12a/VDZ-F12 method. The most stable conformer ofthe MeOH-DMA complex has been found with a nearly linear O-H···N hydrogen bond.The OH- and NH-stretching frequencies and oscillator strengths of the MeOH-DMAcomplex and the monomers were calculated with an anharmonic oscillator local modemodel. The OH-stretching fundamental transition intensity of the MeOH-DMA complexis calculated to be 51 times stronger than that of methanol. We combine our calculatedoscillator strength with the measured band intensity to determine the equilibriumconstant K p of MeOH-DMA complexation to be 0.11 atm -1 at room temperature.

Contributed Lectures, N6 227Spin-orbit transitions of Cl and Br dopants in solid parahydrogen:A quantum Monte Carlo studyRobert J. HindeHinde R.J.Department of Chemistry, University of Tennessee, USA, rhinde@utk.eduSolid parahydrogen (pH 2) matrices containing open-shell ( 2 P) Cl and Br atoms assubstitutional impurities exhibit several infrared (IR) absorption features associated withintermolecular interactions between the halogen atom and nearby pH 2 molecules [1, 2].These dopant-induced IR absorption features are associated with (i) spin-orbit excitationof the halogen atom and (ii) cooperative excitations in which a single IR photon bothtriggers spin-orbit excitation of the halogen atom and excites the H–H stretchingcoordinate of a nearby pH 2 molecule.In the gas phase, the spin-orbit ground and excited states of Cl and Br atoms havesymmetries 2 P° 3/2 and 2 P° 1/2, respectively. The spin-orbit transitions in isolated Cl andBr atoms are therefore electric-dipole-forbidden and acquire IR absorption intensitythrough electric-quadrupole and magnetic-dipole terms in the atom-field interactionHamiltonian.For Cl and Br atoms that are substitutional impurities in solid pH 2, however, the pH 2matrix crystal field can perturb the electronic wave function of the halogen atom andgive the spin-orbit transition some electric-dipole character. The intensities of the Cland Br impurities’ IR absorption transitions therefore provide both a quantitativemeasure of this perturbation and insight into the role that many-body interactions playin the halogen-doped pH 2 solid.To better understand these many-body interactions, we perform quantum Monte Carlosimulations of Cl-doped and Br-doped solid pH 2 matrices. Our results demonstrate howthe morphologies of the halogen atoms’ trapping sites control the IR intensities of theirspin-orbit transitions and provide a basis for understanding the coupling between thedopants’ electronic degrees of freedom and the nuclear motion of the surrounding pH 2molecules.References[1] P.L. Raston, D.T. Anderson, J. Chem. Phys. 126, 021106, 2007.[2] S.C. Kettwich, L.O. Paulson, P.L. Raston, D.T. Anderson, J. Phys. Chem. A 112,11153, 2008.

228 Contributed Lectures, N7Towards traceability in CO 2 spectroscopic line parametermeasurements using tunable diode laser absorption spectroscopyAndrea Pogany, Javis A. Nwaboh, Olav Werhahn, Volker EbertPhysikalisch-Technische Bundesanstalt, Bundesallee 100, 38116 Braunschweig,Germany, andrea.pogany@ptb.de, javis.nwaboh@ptb.de, olav.werhahn@ptb.de,volker.ebert@ptb.dePogany A.Nwaboh J.A.Werhahn O.Ebert V.Tunable diode laser absorption spectroscopy (TDLAS) is a measurement technique withexceptionally high spectral resolution in the range of 10 -4 cm -1 and therefore is highlyinteresting for accurate measurements of molecular spectral line parameters , like linestrengths or pressure broadening coefficients 1 . Based on such data TDLAS enablesabsolute measurements and traceability, which ensures reliability and comparability ofresults.We are aiming at traceable line parameter measurements by means of TDLAS 2,3 . Suchspectroscopic line parameters are frequently measured by Fourier-transform infraredspectroscopy (FTIR) or other broadband techniques to derive data for a whole multifoldof lines. Results are collected in databases that are typically used for concentrationdeterminations. A recent project, e.g., aims at traceable spectral line data foratmospheric monitoring using traceable FTIR spectroscopy 4 . FTIR provides extremelywide spectral coverage, however at the price of a limited spectral resolution of 10 -2 to10 -3 cm -1 . TDLAS-based high resolution spectral anchor points are beneficial in order tovalidate and increase the reliability of FTIR measurements.We have measured the strength of a number of CO 2 lines between 2 and 3 µmemploying TDLAS. Traceability of the measured line strength values requirestraceability of all input parameters, namely the gas temperature and pressure, theconcentration and isotopic composition of the measured species in the gas sample, theoptical path length, as well as the line area. Thus we discuss the question of traceabilityin case of each of these parameters. We present the retrieved line strength valuestogether with an uncertainty assessment referring to the ISO-GUM, identifying criticalparameters influencing the accuracy of the resulting line strength. Finally, we comparethe measured line strength values to literature data. This work was initiated within theframework of the European project MACPoll 5 , devoted to air pollutant and gas puritymeasurements.References[1] P. Ortwein, W. Woiwode, S. Wagner, M. Gisi, V. Ebert, Appl. Phys. B 100, 341-347, 2010[2] G. J. Padilla-Viquez, J. Koelliker-Delgado, O. Werhahn, K. Jousten, D. Schiel, IEEETrans. on Instr. Meas. 56, 529-533, 2007[3] G. Wübbeler, G. J. Padilla-Viquez, K. Jousten, O. Werhahn, C. Elster, J. Chem.Phys. 135, 204304, 2011[4] EUMETRISPEC Spectral reference data for atmospheric monitoring,http://www.eumetrispec.org/emrp/eumetrispec-home.html[5] Metrology for Chemical Pollutants in Air (MACPoll), http://www. macpoll.eu

Contributed Lectures, N8 229Quantum Simulations of Helium Clusters with Open Shell and IonicDopantsJ. Jiang, M. Lewerenz, and M. MladenovićLaboratoire MSME, UMR 8208 CNRS, Université Paris Est (Marne la Vallée),5, Blvd. Descartes, 77454 Marne la Vallée Cedex 2, Marius.Lewerenz@univ-parisest.frJiang J.Lewerenz M.Mladenovic M.Many experiments on pure and doped helium clusters result in the production of a broaddistribution of charged fragment ions after electron impact or laser ionisation. These ionyield distributions can exhibit distinct stability patterns. We use the diffusion quantumMonte Carlo (DMC) technique to study these stability patterns and structural features ofhelium clusters with open shell atomic and molecular dopants, which can also arisefrom photodissociation processes. Recent experiments addressed the photodissociationof CH 3 I inside helium clusters. Simulations of these processes require reliable manybodypotentials which we construct from high level ab initio CCSD(T) calculations forseveral electronic states mixed by spin-orbit coupling and including non-additiveinteractions arising from induction. For small clusters numerically exact calculations ofrovibrational properties are used to establish the quality of our potential surfaces.We present steps towards the modelling of the photodissociation CH 3 I → CH 3 + I insidehelium droplets. Potential energy curves have been calculated for several electronicstates of I q -He, q=-1,0,+1,+2 with the CCSD(T) method and effective core potentialsand are used for the construction of many body models for mixed clusters of the typeI q @He n which have been observed as photofragments (q=0) and in electron impactionisation experiments (q=-1,+1,+2). The potential models include non additiveinduction effects and spin-orbit mixing. Stability patterns computed with the DMCtechnique indicate the existence of soft shells for q=-1,0 and a pronounced shell closureat n=16 for q=+2 in excellent agreement with recent experiments. The accuracy of ourmany body potential model is illustrated by calculations for the experimentally wellknown Ar + He n clusters.Three-dimensional potential energy surfaces for the weak van der Waals interactionbetween a helium atom and a CH 3 radical in several geometries ranging from planar topyramidal have been computed by RCCSD(T) calculations with large diffuse basis setsand fitted to a compact analytical form which reproduces all ab initio interactionenergies with in 0.05 cm -1 . The assembly of these building blocks for a global potentialenergy function will eventually allow dynamical studies of fragmentation and productsize and energy distributions.We present first results for CO + ions in helium clusters. He-CO + is an interestingastrophysical collision system but its interest for helium cluster studies is the similarityof the CO + rotational constant with the one of neutral CO. Our present understanding ofrotation inside helium clusters relies on studies of molecules where changing themolecule implies changing dynamical parameters and the interaction potential. TheCO/CO + case allows to study the specific effect of changing only the interaction energy.We have computed accurate ab initio surfaces for the two lowest electronic states of He-CO + to predict rovibrational spectroscopic and collisional properties. A many-bodymodel using these surfaces is used to study larger CO + He n clusters.

230 Contributed Lectures, N9Core-mass nonadiabatic corrections to molecules: H 2 , H 2 + andisotopologuesLeonardo G. Diniz 1 , Alexander Alijah 2 , José Rachid Mohallem 1Diniz L.G.Alijah A.Mohallem J.R.1 Department of Physics, Federal University of Minas Gerais, Brazil,leofisica@yahoo.com.br, rachid@fisica.ufmg.br; 2 Groupe de Spectrométrie Moléculaireet Atmosphérique (UMR CNRS 7331), University of Reims, France,alexander.alijah@univ-reims.frNon-adiabatic corrections, which are important for accurate calculations of rovibrationalstates of light molecules, can be incorporated in a single surface picture through coordinatedependentvibrational and rotational reduced masses. We present a compact method fortheir evaluation and relate in particular the vibrational mass to a well-defined nuclear coremass. The use of these masses in the nuclear Schrödinger equation yields numerical datafor the corrections of much higher quality than can be obtained with optimized, constantmasses, typically better than 0.1 cm -1 . We demonstrate the method for H 2, H 2 + and someisotopologues. Isotopic asymmetry does not present any particular difficulty.+Fig. 1: Non-adiabatic corrections to the vibrational states of H 2Wolniewicz, Moss masses and present model.: Exact data byReferences[1] J. R. Mohallem, L. G. Diniz, A. S. Dutra, Chem. Phys. Lett. 501, 575, 2011[2] L. G. Diniz, A. Alijah, J. R. Mohallem, in preparation

Contributed Lectures, N10 231Line mixing effects in CO 2 spectra modelled by an Energy-CorrectedSudden approachLeila Daneshvar and Jeanna BuldyrevaDaneshvar L.Buldyreva J.Institut UTINAM UMR CNRS 6213, Université de Franche-Comté, 16 Route de Gray,25030 Besançon cedex, FranceThe important role played by the carbon dioxide CO 2 in the terrestrial and planetaryatmospheres has initiated numerous spectroscopic studies of this molecule. One offeatures related to its infrared absorption spectra modelling is the important lineoverlapping due to the small value of the rotational constant and occurring in the Q-branches even at low pressures and in all the branches at elevated pressures. As a result,the spectral intensity exhibits a significant deviation from the simple sum of Lorentzianlines corresponding to the isolated lines, and its reliable modelling requires including ofline-mixing effects.From the theoretical point of view, the description of line interference is based on thenotion of the relaxation matrix which diagonal elements (real and imaginary parts)correspond to the half-widths and shifts of individual lines whereas the off-diagonalelements describe the intensity transfer between the lines. Since the calculation of theseoff-diagonal elements by quantum-mechanical methods from the interaction potentialrepresents a very time-consuming computational task, they are commonly modelledwith dynamical scaling laws, such as, for example, the Energy-Corrected Sudden (ECS)approach proposed by De Pristo et al. [1] for the Q-branches of isotropic Ramanscattering in the framework of the impact approximation (frequency-independentrelaxation matrix). This model ensures a more realistic dynamics with respect to themodels of instantaneous collisions (such as Infinit-Order Sudden approximation) via acorrective “adiabaticity factor” introducing the final duration of collisions and providesa good description of overlapped lines near their centres.In the far spectral wings, however, the role of photon is no more negligible and therelaxation matrix becomes essentially dependent on the photon frequency (so-callednon-Markovian matrix). Such a non-Markovian model of the relaxation matrix hasdeveloped a decade ago [2,3] and successfully applied to the high-density Ramanscattering spectra of N 2 [3,4] and CO 2 [5,6].In the present work we adapt and apply this ECS model to infrared absorption spectra ofpure CO 2. For the considered low-pressure spectra we focalise our modelling of the Q-branches where the impact approximation is valid and the non-Markovian effects arenegligible.References[1] A.E. De Pristo et al., J. Chem. Phys. 71, 850 (1979).[2] A.P. Kouzov, Phys. Rev. A 60, 2931 (1999).[3] J.V. Buldyreva, L. Bonamy, Phys. Rev. A 60, 370 (1999).[4] L. Bonamy, J.V. Buldyreva, Phys. Rev. A 63, 012715 (2000).[5] S. Benec’h et al., J. Raman Spectrosc. 33, 934 (2002).[6] L. Daneshvar, J. Buldyreva, Mol. Phys. 2012. DOI:10.1080/00268976.2012.683458

Author index

234 Author indexAAbdelghany A. — J30, J41AbdelRazek E. — J30Abe K. — H7Abel M. — H1Adam A.G. — J11Albert S. — H44, J2, J31, J42,Alijah A. — D38, N9Allam M. — J30Aouididi H. — D17Araki M. — D16, H7, J3Aseev O. — H10Aslapovskaya Yu.S. — H32Assaf J. — J16Asvany O. — B4, H40Augustovičová L. — H2Azzam A. — H37BBaba M. — H3Bacskay G.B. — H34Badaoui M. — D18Barbe A. — J29, J40Basterretxea F.J. — H13, J10, M2Bauerecker S. — H44, J42Beckers H. — H18, H19Bekhtereva E.S. — D32, D44, H15, H32, H44, J31, J42Belov S.P. — F6Benner D.C. — J17Bermejo D. — D17, H21, H31Betz T. — B1, D2Biczysko M. — D7Bielska K. — D19Birk M. — J35Birzniece I. — H9Bizzocchi L. — H27Blake T.A. — D31, D43Bloino J. — D7

Author index 235Boatwright A. — B6Bocquet R. — J23Boettcher A. — B5Bolotova I.B. — H44Bonhommeau D. — J27Boudon V. — D13, D17, H21, H31, H35, H43, J27Boulet C. — J9Bourgeois M.-T. — D13Boyarkine O. — H10Bray C. — D24Bréchignac P. — D39Brougher G.G. — D20, J14Brown L.R. — D28, H35, J17Brünken S. — H33, H40Bucchino M.P. — J37Buffa G. — H30Buldyreva J. — D24, N10Bunker P.R. — D34Bürger H. — D32CCacciani P. — D29,D41,G3,H26Calabrese C. — M1Caminati W. — D30,D42,H11,H12,J15,M1Campargue A. — A2,D4,J40Cane E. — D5, D9Cappelli C. — D7Carmineo I. — D7Castaño F. — H13,J10,M2Cazzoli G. — F4Ceausu-Velcescu A. — D10Čermák P. — D29, D41, G3, H26Cheng F. — B6Chen H. — D33Chen M. — D20Chernov V.E. — D15,J7Chernyaeva M.B. — J18Chichinin A. — H38

236 Author indexChoi B. — D33Ciurylo R. — D19,H28Civiš S. — D15, J20, J21Cocinero E.J. — H13, J10, M2Cornell E. — K2Cosléau J. — D29, D41, G3, H26Coudert L.H. — J34, J35, N3Coussan S. — G3Cramer R.C. — J14Crogman H. — D33Cueto M. — M3Cuisset A. — D24, H25, J22, J23Cygan A. — D19, H28DDaneshvar L. — N10Dannenhoffer T.P. — D20, J14Daumont L. — H35, J27Davis K.E. — J14De Backer M.-R. — J29, J40Degli Esposti C. — D8, H27Delahaye T. — D21, J12Devi V.M. — J17Dewald D.A. — H4, H6Dhyne M. — M6Di Lauro C. — D14Di Lonardo G. — D5, D8, D9, H22Diniz L.G. — N9Docenko O. — H9Dolgov A.A. — H39Doménech J.-L. — M3Domracheva E.G. — J18Domys̷lawska J. — D19, H28Dore L. — D8, H27Dorofeev D.L. — J7Douglass K.O. — E1Drummond R. — J8Dubernet M.-L. — J27

Author index 237Dudaryonok A.S. — J33Du L. — N5Dyer L. — H5EEbert V. — G5Ebert V. — N7Écija P. — H13,J10, M2Economides G. — H5El-Bahy G. — J30El Haj — J16El-Henawy A.A. — J1Eliet S. — D24, H25, J23Ellis A.M. — B6El Romh J. — D29Elsayed B.A. — J1Evangelisti L. — D30, D42, H11, H12, J15, M1Everett R.M. — D20, J14Evoniuk C.J. — J14FFahim Amin — B2Falvo C. — D39Fateev A. — D23Fedor J. — D35Feng G. — D30, H11, H12, J15Ferber R. — H9Fernández J.A. — J10, M2Ferus M. — D15, J20, J21Fissiaux L. — G6, M6Foelker J.A. — D20Foldes T. — J8Fomchenko A.L. — H15Frey S.E. — J11Frommhold L. — H1, L2Fujimori F. — H24Furukawa H. — H7Fusina L. — D5, D8, D9, H22

238 Author indexGGambi A. — D6Gärtner S. — H40Gauss J. — F4Gertych A. — D34Giorgianni S. — D7, H42Godfrey P.D. — H13Golubiatnikov G. — F6Gordon I.E. — J13Gou Q. — D30, H11, H12, J15Grabow J.-U. — F6, H13, H4, H6, J15, J34, M2Granger A.D. — J11Gromova O.V. — H32Groner P. — J2N3Guarnieri A. — F6Guillemin J.-C. — N3Guinet M. — D24, H25, J23Gulaczyk I. — J36Gutle C. — J34HHajigeorgiou P.G. — D26Hakalla R. — H29, H41, J28, J39Hakhumyan G. — H20Harada K. — G4Harding M.E. — F4Hardwick J.L. — D20, J14Harter W. — D33Henkel C. — F6Herbst E. — I2Herman M. — H22Hezma A.M. — J30, J41Hinde R.J. — N6Hindle F. — H25, J23Hirano T. — F5Hirota E. — F2, H, 24H3Hodges J.T. — H28Holka F. — M4

Author index 239Hollenstein H. — H44, J31Horneman V.-M. — D10, H32Hougen J.T. — D3Hovorka J. — G3Howard B.J. — H5, J4Huang J. — D20, J14Huang Z. — D20Huda Q.M. — B2Hunt K.L.C. — H1IIbrahim M. — J25Ichino T. — E2Ilyushin V. — J34Inoue M. — J24Ishiwata T. — H24, H3JJacquemart D. — D24Jäger W. — B2Jahn M.K. — H13, H4, H6Janečková R. — D35Jensen P. — D34, F5Jeseck P. — D41, G3Jiang J. — N8Joubert P. — M6KKalugina Y.N. — J19Kania P. — H17, H18, H19Kannengiesser R. — H14Kanzawa K. — D11Kappes M. — B5Kasahara S. — D11, H3Kassi S. — A2, D4, J40Kawaguchi K. — H24Kepa R. — H29, H41, J28, J39Kern B. — B5Kerridge A. — J26

240 Author indexKhelkhal M. — D29, D41, G3, H26Kikuchi N. — J24Kirkpatrick R. — D43Kisiel Z. — B3Kitova E.N. — G1Kjaergaard H.G. — N5Klassen J.S. — G1Kluge L. — H40Knyazev M.Yu. — J7Kochanov R. — J12M4Kokoouline V. — D38Kolek P. — H29, H41, J28, J39Kongolo Tshikala P. — J5Konov I.A. — D44Koperski J. — J6Koshelev M. — H10Kostur L.G. — D20, J14Koubek J. — H17Koucký J. — H18, H19Kovac P.A. — D20Kozlov M.G. — F6Kraemer W.P. — H2Kreglewski M. — J36Krieg J. — B4Krivchikova Yu.V. — D32Kubelík P. — D15, J21Kunimatsu A. — D16Kuze N. — D16, J3LLacome N. — D24Lamouroux J. — J12Lapinova S.A. — F6Lapinov A.V. — F6Lattanzi F. — D14Lavrentieva N.N. — J32, J33Le A. — J11Lee S.K. — D1, N4

Author index 241Lees R.M. — D3Lepère M. — G6, J5, M6Leroy C. — H15, H20Lesarri A. — H13, J10, M2Leshchishina O. — A2, D4Levshakov S.A. — F6, J34Lewen F. — H33Lewerenz M. — N8Li G. — J13Linton C. — J11Lique F. — J19Lisak D. — D19, H28Litvinovskaya A.G. — D44Li X. — H1Lodi L. — J26Lodyga W. — J38Loëte M. — H35Lokshtanov S.E. — D36Loquais Y. — D39Louviot M. — H21Lugovskoy A.A. — J32Lyubimov I. — J14MMagnier S. — J16Mahieux A. — J8Mahmoud A.A. — J25Makarov D. — H10, J9Maki A. — D31, D43Manceron L. — H21Mantz A.W. — D28, J17Marek Kreglewski — J38Margules L. — N3Marinakis S. — J4Maris A. — D42, M1Martin C. — G3Martin-Drumel M.-A. — D39, H25, J35Martínez R.Z. — D17, H21, H31

242 Author indexMartin M.A. — D31, D43Masiello T. — D43Mas̷lowski P. — D19Maxwell S. — E1May O. — D35McCarthy M.C. — I1McKellar A.R.W. — F3, H23McKinnon G. — B2McNaughton D. — H13Mehrotra S.C. — H4Melandri S. — D42, M1Melnikov V.V. — D12Mendez E. — H13Michalčiková R. — J21Michaut X. — D41, G3Mignano A. — F6Mikhalenko S.N. — D37Miloglyadov E. — G2Miyamoto Y. — J24Mladenović M. — D27, N8Moazzen-Ahmadi N. — F3, H23Mohallem J.R. — N9Molaro P. — F6Momose T. — C1Mondelain D. — A2, D4, J40Morino I. — J24Motiyenko R.A. — N3Mouret G. — D24, H25, J23Muckle M.T. — B3Müller H.S.P. — H33NNagashima U. — F5Nair K.P.R. — H13Nakamae K. — J24Nakane A. — D16Nanbu S. — G4Nguyen H.V.L. — H14

Author index 243Nibler J.W. — D31, D43Niederer H.-M. — J42Nikitin A.V. — D21, H35, J12, D28Nikolayeva O. — H9Ning Y. — B2Nivellini G. — D5Norooz Oliaee — F3, H23Nwaboh J.A. — N7OO’Brien Johnson — D20, J14Ogawa S. — D16Oh S.H. — D20Okabayashi T. — D16Oka T. — G4Osman O. — J25Ostojić B. — D34Ostrowska-Kopeć M. — H29, H41, J28, J39Ozimek F. — D19PPanfilov V.A. — H39Panin A.N. — M5Pardanaud C. — G3Pashayan-Leroy Y. — H20Pate B.H. — B3Patrascu A. — H16Paveliev D.G. — M5Pérez C. — B3Perry A. — D31Petrov S.V. — D36Pietropolli Charmet — D6, D7, H30, H42Piotrowska I. — H29, H41, J28, J39Pique N. — A1Pirali O. — D39, H25, H43, J22, J35Pitsevich G.A. — N2, N2Plusquellic D.F. — E1Pogany A. — N7Polyak I. — H8

244 Author indexPolyansky O. — D22Populaire J.-C. — G6M6Potapov A. — H39, H40, N1Pracna P. — D10, J38Predoi-Cross A. — H22Prentner R. — G2Pripolzin S.I. — J18, M5Puzzarini C. — D7, F4, H26QQuack M. — G2, H44, J2, J31, J42RRadzewicz Cz. — D19Rakhymzhan A. — H38Raspopova N.I. — D44Refaat A. — J25Régalia L. — H35Regini G. — D6Rekik G. — J27Rey M. — D21, D28, H35, J12Rezaei M. — F3, H23Richard C. — N3Robert S. — J8Robertson S.J. — D20J14Rohart F. — D24Rotger M. — D13, D17, D18, J27Rothman L.S. — J13Rudert R. — D25SSadovskii D.A. — J22Sahdane T. — D18Sakai T. — F6Sarkisyan D. — H20Sauer S.P.A. — F1Scherschligt J. — E1Schlemmer S. — B4, H33, H39, H40, N1Schmidt T.W. — H34

Author index 245Schmitz D. — B1, D2Schnell M. — B1, D2Schwerdtfeger P. — D34Seifert N.A. — B3Serdyukov V.I. — D37, J33Seyfang G. — G2Shepherd P.J. — J7Shepperson B. — B6Shestivska V. — J21Shields G.C. — B3Shimizu N. — H24Shubert V.A. — B1, D2Sidener M.J. — J14Simmons C.S. — E2Sinitsa L.N. — D37, J32, J33Sitts L.W. — D20Smith M.A.H. — D28, J17Sobakinskaya E.A. — J18Soldán P. — H2Sousa-Silva C. — D22Španěl P. — J21Spence D. — B6Spezzano S. — H33Špirko V. — F1, H2Sponerova J. — J21Stahl W. — H14Stanton J.F. — E2Starikova E. — J29, J40Stec K. — D19Steimle T.C. — J11Stolyarov A.V. — H34Stoppa P. — D6, D7, H30, H42Strelnikov D. — B5Sukhov A. — J32Sunahori F.X. — G1Sung K. — D28, J17Surin L.A. — H39, N1Szabo I. — H34

246 Author indexSzajna W. — H29, H41, J28, J39Szalay P. — M4Szalewicz K. — F1TTada K. — D11, H3Taher F. — J16Takano S. — J3Tamanis M. — H9Tamassia F. — D5, D8, D9Tanabe S. — D16Tanaka K. — G4Tanaka T. — H24Tashkun S. — J12, J29, M4Tasinato N. — D6, D7, H30, H42Temelso B. — B3Tennyson J. — D22, D23, H16, H34, H37, J26Tepfer S.R. — D20Thiel W. — H8Thomas X. — H35, J29Thompson L.T. — D20Trawiński R.S. — D19, H28Tsukiyama K. — H7, J3Tudorie M. — D14, J8Tulip J. — B2Tyuterev V.G. — D28, D38, D21, H35, J12, J29, J40, M4, J27UUchino O. — J24Uhlíková T. — H18, H19, D40Ulenikov O.N. — D32, D44, H15, H32, H44, J31, J42Underwood D. — D23Urbanczyk T. — J6Urban Š. — D40, H17, H18, H19, J38VVaks V.L. — J18, M5Vallejo M. — J10Vandaele A.C. — J8

Author index 247Vander Auwera — D13, D14, J8Vasilchenko S.S. — D37, J33Vazquez J. — F4Villa M. — D5, D9Vogt J. — D25, H13, H36Vogt N. — D25, H13, H36WWachsmuth D. — H4, H6Wagner G. — J35Wahl K.A. — D20Wang L. — A2, D4Warrick C.A. — D20Weber A. — D31, D43Weldon N.C. — D20Wenger C. — J27, H35Werhahn O. — N7Westover R.D. — D20Willner H. — H18, H19Wilquet V. — J8Wójtewicz S. — D19, H28XXu L.-H. — D3Xu Y. — G1YYachmenev A. — H8Yamabe H. — J3Yang G. — G1Yang S. — B6Yokota T. — J24Yoon Y.W. — D1, N4Yoshida Y. — J24Yurchenko S.N. — D12, D22, D23, H16, H34, H37, J26, L1ZZachwieja M. — H29, H41, J28, J39Zack L.N. — J37Zaleski D.P. — B3

248 Author indexZamotaeva V.A. — D32Zanozina E.M. — D15Zehnacker-Rentien A. — C2Zeng X. — H19Ziurys L.M. — J37Zobov N. — H10

Emails

250 EmailsAbdelghany A.Abdelghany A.M.AbdelRazek E.Abel M.Alijah A.Allam M.Ammar N.S.Araki M.Aseev O.Assaf J.Asvany O.Augustovičová L.Azzam A.Badaoui M.Barbe A.Bekhtereva E.S.Bermejo D.Betz T.Birk M.Birzniece I.Bizzocchi L.Blake T.A.Bonhommeau D.Boudon V.Boulet C.Boyarkine O.Bray C.Brown L.R.Bucchino M.P.Buldyreva J.Cacciani P.Campargue A.Canè E.Ceausu-Velcescu A.Čermák P.Chernov V.E.Chichinin A.Civiš S.amrabdelghany@yahoo.coma.m abdelghany@yahoo.comeabdelrazek@yahoo.commabel@physics.utexas.edualexander.alijah@univ-reims.frallamm@hotmail.comdrhanan@yahoo.comaraki@rs.kagu.tus.ac.jpoleg.aseev@epfl.chjoumana.assaf@ed.univ-lille1.frasvany@ph1.uni-koeln.deaugustovicova@karlov.mff.cuni.czala’a.azzam.10@ucl.ac.ukmohamed.badaoui@gmail.comalain.barbe@univ-reims.frlane@phys.tsu.rudbermejo@iem.cfmac.csic.esthomas.betz@asg.mpg.demanfred.birk@dlr.deinese.birzniece@gmail.combizzocchi@oal.ul.ptta.blake@pnl.govdavid.bonhommeau@univ-reims.frvincent.boudon@u-bourgogne.frchristian.boulet@u-psud.froleg.boyarkine@epfl.chbray.cedric@yahoo.frlinda.r.brown@jpl.nasa.govcheeno30@email.arizona.edujeanna.buldyreva@univ-fcomte.frPatrice.Cacciani@univ-lille1.frAlain.Campargue@ujf-grenoble.frelisabetta.cane@unibo.itadina@univ-perp.frcermak@fmph.uniba.skchernov@jh-inst.cas.czchichinin@kinetics.nsc.rusvatopluk.civis@jh-inst.cas.cz

Emails 251Cocinero E.J.Coudert L.H.Crogman H.Cueto M.Cuisset A.Daumont L.Daneshvar L.De Backer M.-R.Degli Esposti C.Delahaye T.Dewald D.A.Dhyne M.Di Lonardo G.Diniz L.G.Dolgov A.A.Doménech J.-L.Domracheva E.G.Domyslawska J.Dore L.Douglass K.O.Dubernet M.-L.Du L.Ebert V.Economides G.El-Bahy G.El-Henawy A.A.Elsayed B.A.Evangelisti L.Fahim Amin T.M.Feng G.Ferus M.Fissiaux L.Fomchenko A.L.Frommhold L.Furukawa H.Fusina L.Grabow J.-U.Groner P.emiliojose.cocinero@ehu.eslaurent.coudert@lisa.u-pec.frhcrogman@lasierra.edualfmaite@gmail.comarnaud.cuisset@univ-littoral.frludovic.daumont@univ-reims.frldaneshv@univ-fcomte.frmr.debacker@univreims.frclaudio.degliesposti@unibo.itthibault.delahaye@etudiant.univ-reims.frdavid.dewald@pci.uni-hannover.demiguel.dhyne@fundp.ac.begianfranco.dilonardo@unibo.itleofisica@yahoo.com.brdolgov.adonix@gmail.comjl.domenech@csic.eselena@ipm.sci-nnov.rujolka@fizyka.umk.plluca.dore@unibo.itkevin.douglass@nist.govml.dubernet@upmc.frlindu@chem.ku.dkvolker.ebert@ptb.degeorge.economides@spc.ox.ac.ukgamalelbahy@yahoo.comelhenawysci@gmail.combadrelsayed@gmail.comluca.evangelisti6@unibo.ittmfahim@ualberta.cagang.feng2@unibo.itmartin.ferus@jh-inst.cas.czlaurent.fissiaux@fundp.ac.befomchenko@phys.tsu.rufrommhold@mail.utexas.edujb111708@ed.tus.ac.jpluciano.fusina@unibo.itjens-uwe.grabow@pci.uni-hannover.degronerp@umkc.edu

252 EmailsGuarnieri A.ag@tf.uni-kiel.deGuinet M.mickael.guinet@gmail.comGulaczyk I.gulai@amu.edu.plHajigeorgiou P.G.Hajigeorgiou.p@unic.ac.cyHakalla R.hakalla@univ.rzeszow.plHardwick J.L.hardwick@uoregon.eduHenkel C.chenkel@mpifr-bonn.mpg.deHerbst E.ericherb@gmail.comHerman M.mherman@ulb.ac.beHezma A.ahezma@yahoo.comHinde R.J.rhinde@utk.eduHirano T.hirano@nccsk.comHirota E.ehirota@triton.ocn.ne.jpHolka F.filip.holka@stuba.skHorneman V.-M.Veli-Matti.Horneman@oulu.fiHougen J.T.jon.hougen@nist.govHoward B.J.brian.howard@chem.ox.ac.ukHuang X.Xinchuan.Huang-1@nasa.govHuda Q.M.mqhuda@ualberta.caHunt K.L.C.klch@chemistry.msu.eduIbrahim H.S.drhanan@yahoo.comIbrahim M.medahmed6@yahoo.comIlyushin V.ilyushin@rian.kharkov.uaIshiwata T.ishiwata@hiroshima-cu.ac.jpJacquemart D.david.jacquemart@upmc.frJäger W.wolfgang.jaeger@ualberta.caJahn M.K.michaela.jahn@pci.uni-hannover.deJanečková R.radmila.janeckova@unifr.chJensen P.jensen@uni-wuppertal.deKalugina Y.N.kalugina@phys.tsu.ruKania P.kaniap@vscht.czKasahara S.kasha@kobe-u.ac.jpKepa R.krepa@univ.rzeszow.plKisiel Z.kisiel@ifpan.edu.plKochanov R.roman2400@rambler.ruKokoouline V.slavako@physics.ucf.eduKolek P.kolek@if.univ.rzeszow.plKongolo Tshikala P. pardaillan.kongolotshikala@fundp.ac.be

Emails 253Koperski J.ufkopers@cyf-kr.edu.plKoshelev M.koma@appl.sci-nnov.ruKoubek J.jindrich.koubek@vscht.czKoucký J.kouckyj@vscht.czKozlov M.G.mgk@mf1309.spb.eduKraemer W.P.wpk@mpa-garching.mpg.deKunimatsu A.m.arisa k.irisame@sophia.ac.jpLacome N.nelly.lacome@upmc.frLamouroux J.julien lamouroux@uml.eduLapinova S.A.sl148@yandex.ruLapinov A.V.lapinov@appl.sci-nnov.ruLee S.K.sklee@pusan.ac.krLees R.M.lees@unb.caLee T.J.Timothy.J.Lee@nasa.govLeroy C.claude.leroy@u-bourgogne.frLesarri A.lesarri@qf.uva.esLevshakov S.A.lev.asto@mail.ioffe.ruLewerenz M.marius.lewerenz@univ-mlv.frLinton C.colinton@unb.caLique F.francois.lique@univ-lehavre.frLi X.lix@msu.eduLodi L.l.lodi@ucl.ac.ukLodyga W.wlodyga@amu.edu.plLoete M.michel.loete@ubourgogne.frLokshtanov S.E.trichem@rambler.ruMagnier S.Sylvie.Magnier@univ-lille1.frMakarov D.dmak@appl.sci-nnov.ruMaki A.amaki1@compuserve.comManceron L. laurent.manceron@synchrotron-soleil.frMartin-Drumel M.-A.marie-aline.martin@synchrotron-soleil.frMasiello T.tony.masiello@csueastbay.eduMaxwell S.stephen.maxwell@nist.govMcCarthy M.C.mccarthy@cfa.harvard.eduMcKellar A.R.W.robert.mckellar@nrc-cnrc.gc.caMcKinnon G.graham@norcada.comMelandri S.sonia.melandri@unibo.itMelnikov V.V.melnikov@phys.tsu.ru

254 EmailsMichaut X.Xavier.Michaut@upmc.frMignano A.amignano@ira.inaf.itMiloglyadov E. miloglyadov@ir.phys.chem.ethz.chMladenović M. Mirjana.Mladenovic@univ-paris-est.frMoazzen-Ahmadi N.ahmadi@phys.ucalagary.caMohallem J.R.rachid@fisica.ufmg.brMolaro P.molaro@oats.inaf.ifMomose T.momose@chem.ubc.caMorino I.morino@nies.go.jpNagashima U.u.nagashima@aist.go.jpNaresh Patwari G.naresh@chem.iitb.ac.inNguyen H.V.L.nguyen@pc.rwth-aachen.deNibler J.W.joseph.nibler@orst.eduNikitin A.avn@lts.iao.ruNikitin A.V.avn@iao.ruNing Y.yuebin@norcada.comNivellini G.gd.nivellini@gmail.comNwaboh J.A.javis.nwaboh@ptb.deOstrowska-Kopec M.mostrow@univ.rzeszow.plPardanaud C. cedric.pardanaud@univ-provence.frPashayan-Leroy Y. yevgenya.pashayan-leroy@u-bourgogne.frPate B.H.brookspate@virginia.eduPaveliev D.G.pavelev@rf.unn.ruPetrov S.V.spswix@rambler.ruPiotrowska I.ipiotrowska@if.univ.rzeszow.plPirali O.dima@purple.univ-littoral.frPitsevich G.A.gapitsevich@gmail.comPlusquellic D.F.david.plusquellic@nist.govPogany A.andrea.pogany@ptb.dePolyak I.polyak@mpi-muelheim.mpg.dePracna P.pracna@jh-inst.cas.czPredoi-Cross A.adriana.predoicross@gmail.comPuzzarini C.cristina.puzzarini@unibo.itRegalia L.laurence.regalia@univreims.frRekik G.gad.rekik@etudiant.univ-reims.frRey M.michael.rey@univ-reims.frRichard C.cyril.richard@phlam.univ-lille1.frRobert S.severine.robert@aeronomie.be

Emails 255Rohart F.Rotger M.Rothman L.S.Sadovskii D.A.Sahdane T.Sakai T.Saleh N.A.Sauer S.P.A.Scherschligt J.Schmitz D.Schnell M.Schwenke D.W.Shepherd P.J.Shields G.C.Shirhatti P.Shubert V.A.Sinitsa L.N.Smith M.A.H.Soldan P.Sousa-Silva C.Spezzano S.Špirko V.Starikova E.Steimle T.C.Strelnikov D.Surin L.A.Szajna W.Szalay P.Szalewicz K.Tada K.Tamassia F.Tanaka K.Tashkun S.A.Tasinato N.Tennyson J.Thomas X.Tulip J.Tyuterev V.G.francois.rohart@univ-lille1.frmaud.rotger@univ-reims.frLRothman@cfa.Harvard.eduolivier.pirali@synchrotron-soleil.frsahdane.taoufik@gmail.comsakai@ioa.s.u-tokyo.ac.jpnoha saleh khsauer@kiku.dkjulia.scherschligt@nist.govdavid.schmitz@asg.mpg.demelanie.schnell@asg.mpg.deDavid.W.Schwenke@nasa.govp.j.shepherd@exeter.ac.ukGeorge.shields@bucknel.edupranav@tifr.res.inshubert@asg.mpg.desln@asd.iao.rumary.ann.h.smith@nasa.govpavel.soldan@mff.cuni.czclara.silva.10@ucl.ac.ukspezzano@ph1.uni-koeln.despirko@marge.uochb.cas.czstarikova e@iao.rutsteimle@asu.edudmitry.strelnikov@kit.edusurin@ph1.uni-koeln.deszajna@univ.rzeszow.plszalay@chem.elte.huszalewic@udel.edu101s219s@stu.kobe-u.ac.jpfilippo.tamassia@unibo.itktanaka@nctu.edu.twTashkun@rambler.rutasinato@unive.itj.tennyson@ucl.ac.ukxavier.thomas@univ-reims.frjtulip@telus.netvladimir.tyuterev@univ.reims.fr

256 EmailsTyuterev Vl.G.vladimir.tiouterev@univ-reims.frUhlíková T.tereza.uhlikova@vscht.czUlenikov O.N.ulenikov@mail.ruUrbanczyk T.tomek.urbanczyk@uj.edu.plVaks V.L.elena@ipm.sci-nnov.ruVander Auwera J.jauwera@ulb.ac.beVasilieva I.V.irina.vasilieva@gmail.comVilla M.mattia.villa86@gmail.comVogt J.juergen.vogt@uni-ulm.deVogt N.natalja.vogt@uni-ulm.deWachsmuth D. dennis.wachsmuth@pci.uni-hannover.deWategaonkar S.sanwat@tifr.res.inWeber A.aweber@nist.govWenger C.christian.wenger@u-bourgogne.frWerhahn O.olav.werhahn@ptb.deWójtewicz S.szymon@fizyka.umk.plXu L.-H.lxu@unb.caXu Y.yunjie.xu@ualberta.caYachmenev A. andrey.yachmenev@chemie.uni-karlsruhe.deYang S.sfy1@le.ac.ukYoon Y.W.yywook630@naver.comYunjie Xuyunjie.xu@ualberta.caYurchenko S.N.s.yurchenko@ucl.ac.ukZachwieja M.zachwiej@univ.rzeszow.plZack L.N.lindsay.zack@unibas.chZanozina E.M.zanozina@triniti.ruZehnacker-Rentien A. anne.zehnacker-rentien@u-psud.frZiurys L.M.lziurys@email.arizona.eduZobov N.zobov@appl.sci-nniv.ru

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Evžen Rattay is one of the most eminent Czech cellist. He is a graduate of the Academy ofMusic in Prague and plays a Stredivarius cello. In 1972 he won First Prize at the Beethoven CelloCompetition in Hradec u Opavy (Czech Republic). He toured the world with the Talich Quartet(of which he was the co-founder), with whom he performed more than three thousand concerts.Each year, the Talich Quartet performed concerts in leading French Festivals and was also highlyappreciated in Great Britain, Germany, Japan and the United States. The Quartet recorded manymusical masterpieces, including the complete Beethoven, Mozart and Bartók string quartets, forwhich they obtained the “Grand Prix du Disque“.In recent years, Evžen Rattay has been devoting more time to his soloist career. He hasperformed throughout Europe (including at the Wigmore Hall in London) and in Japan (in theSantory Hall Tokyo).He recorded the complete Beethoven sonatas and variations for Calliope, the French record label,and also the complete Suites by J.S. Bach. He also recorded the complete Vivaldi Sonatas.Besides the common cello repertoire, Evžen has also been accompanied by non-traditionalinstruments and arranged some famous pieces for such musicial ensembles. Some of these worksare available on two CD’s, Best of Cello and Cello - Party. Evžen Rattay is also member ofTrio of Antonín Dvořák.The Wihan Quartet, formed in 1985, are heirs to the great Czech musical tradition.The Quartet’s outstanding reputation for the interpretation of its native Czech heritage and of themany classical, romantic and modern masterpieces of the string quartet repertoire is widelyacknowledged.They have developed an impressive international career, which includes visits to major festivalsin Europe and the Far East. They visit the United States and Japan regularly and have had highlyacclaimed tours of Australia and New Zealand. They are frequent visitors to the UK and canoften be heard on BBC Radio 3 as well as in concert at Wigmore Hall, Bridgewater Hall, theSouth Bank and many other venues throughout the country.The Wihan Quartet has won many International Competitions including The Prague SpringFestival and the Osaka “Chamber Festa“. In 1991, they won both the First Prize and the AudiencePrize in the London International String Quartet Competition.During 2008 the Quartet completed the first ever cycle of Beethoven Quartets in Prague and alsorepeated this cycle at Blackheath Halls, London. Their landmark series of Beethoven concerts inPrague was recorded for release on CD and DVD on the Nimbus Alliance label. The Independentsaid of the release of the Late Quartets: “these [performances] are excellent: their fieryinterpretations do full justice to Beethoven’s final masterpieces.“ and International RecordReview “one of the best quartets in the world today“. Their recording of Dvorak Op.34/Op.105was been chosen as a “Recording of the Year“ by MusicWeb International and BBC MusicMagazine said of their Dvorak Op.61 recording: “This is the finest recorded performance I haveencountered to date“. Full details of the Quartet’s available recordings can be found onwww.wihanquartet.co.uk.The Wihan are Quartet in Residence at Trinity College of Music, London, and for several yearshave taught many of the UK’s gifted young Quartets at Pro Corda in Suffolk. The Quartet aregreat supporters of the work of the CAVATINA Chamber Music Trust (www.cavatina.net),giving inspirational concerts and master classes to young people in many parts of the country.

Addresses:Conference Site: National Technical Library, Prague(http://www.techlib.cz/en/) Address: Technická 6, 16080 Praha 6,Metro: line A, Bus 119, Trams: 20, 26, 8 – Vítězné nám.Ioannes Marcus Marci Session: The Prague City HallAuditorium (http://www.praha.eu/jnp/en/city_hall/index.html )Address: Mariánské nám. 2., Prague 1, Metro: line A, Trams: 17, 18 -StaroměstskáReception: Residence of Lord Mayor of PragueAddress: Mariánské nám. 1, Prague 1, Metro: line A, Trams: 17, 18 -StaroměstskáConcert: Magna Aula of Carolinum(Historical Grand Auditorium, Charles University,http://en.wikipedia.org/wiki/Karolinum )Address: Ovocný trh 5, Prague 1, Metro: line A – Můstek, line B andTrams 5, 8, 14, 26 – Náměstí Republiky