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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.
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Book of abstractsof the 22 th Inter
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CommitteesLocal Organizing committe
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Table of contentProgram of sessions
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8 Program of sessionsInvited Lectur
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10 Program of sessionsD6 Tasinato N
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12 Program of sessionsD23 Underwood
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14 Program of sessionsD43 Kirkpatri
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16 Program of sessionsG5 Ebert V. 1
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20 Program of sessionsH36 Vogt N.,
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22 Program of sessionsJ8 Tudorie M.
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24 Program of sessionsJ26 Osman O.,
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26 Program of sessionsIoannes Marcu
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28 Program of sessionsContributed L
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Invited LecturesASeptember 4, Tuesd
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Invited Lectures, A2 33Ultra sensit
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36 Contributed Lectures, B1Chirped-
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38 Contributed Lectures, B3Chirped
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40 Contributed Lectures, B5Laborato
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Invited LecturesCSeptember 4, Tuesd
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Invited Lectures, C2 45Chiral recog
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48 Poster session, D1Spectroscopic
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50 Poster session, D3Ab-initio norm
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Page 54 and 55: 54 Poster session, D7IR spectroscop
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Page 74 and 75: 74 Poster session, D27Theoretical I
Page 76 and 77: 76 Poster session, D29Spectroscopy
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Page 86 and 87: 86 Poster session, D39Low-energy vi
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152 Poster session, H39New Millimet
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154 Poster session, H41First analys
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156 Poster session, H43High-Resolut
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Invited LecturesISeptember 6, Thurs
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Invited Lectures, I2 161New Telesco
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164 Poster session, J1Synthesis, Ch
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166 Poster session, J3Radio Search
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168 Poster session, J5N 2 -, O 2 -
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170 Poster session, J7Quantum-class
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172 Poster session, J9On the ECS fo
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174 Poster session, J11Measurement
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176 Poster session, J13Review of th
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178 Poster session, J15Halogen bond
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180 Poster session, J17Multispectru
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182 Poster session, J19Potential en
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184 Poster session, J21The Study of
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186 Poster session, J23Pollutants m
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188 Poster session, J25Preparation
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190 Poster session, J27Databases of
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192 Poster session, J29Ozone FTS sp
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194 Poster session, J31Joint Ro-Vib
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196 Poster session, J33Water vapor
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198 Poster session, J35Line positio
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200 Poster session, J37Hyperfine St
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202 Poster session, J39Rotational a
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204 Poster session, J41Tissue Bondi
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Ioannes Marcus MarciKSeptember 6, T
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Invited LecturesLSeptember 7, Frida
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Invited Lectures, L2 211Collision-I
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214 Contributed Lectures, M1Flexibl
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216 Contributed Lectures, M3Continu
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218 Contributed Lectures, M5High-pr
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Contributed LecturesNSeptember 8, S
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Contributed Lectures, N2 223Two- di
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Contributed Lectures, N4 225Spectro
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Contributed Lectures, N6 227Spin-or
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Contributed Lectures, N8 229Quantum
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Contributed Lectures, N10 231Line m
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234 Author indexAAbdelghany A. —
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236 Author indexChoi B. — D33Ciur
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238 Author indexGGambi A. — D6Gä
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240 Author indexKhelkhal M. — D29
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242 Author indexMartin M.A. — D31
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244 Author indexPolyansky O. — D2
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246 Author indexSzajna W. — H29,
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248 Author indexZamotaeva V.A. —
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250 EmailsAbdelghany A.Abdelghany A
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252 EmailsGuarnieri A.ag@tf.uni-kie
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254 EmailsMichaut X.Xavier.Michaut@
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256 EmailsTyuterev Vl.G.vladimir.ti
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FT-IR spectrometerIFS 125HROutstand
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32nd International Symposium on Fre
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Some more information
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Addresses:Conference Site: National
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