Santina La Delfa - Prof. Per Jensen, Ph.D.

ION IRRADIATION ON ICES AND EXTENSIONOF EXPERIMENTAL RESULTS TOASTROPHYSICAL ENVIROMENTSIONS (keV- MeV) andUV PHOTONSICEErosion Structural Chemical Implantation Residuemodifications modifications

C 3 MOLECULE OVERVIEWTHE RADICAL C 3IS A CENTROSYMMETRIC LINEARMOLECULE WITH D 8 hSYMMETRY.3N-5= 4 FUNDAMENTAL VIBRATIONAL NORMAL MODEST MPGROUPNORMALMODESYMMETRYSPECIES [*]DESCRIPTIONBAND TYPE1 Sg+FREQUENCY(cm-1)SELECTIONRULESTRANSITIONMOMENTS(D)C=C=CV1Sg+SYMSTRETCHRAMAN,1224.4933?v=±1, ?J=0,±2Stocks-AStocks/C=C=CV2? uBENDING(double degenere)FIR,63.41653?v=±1, ±2,…..?J=0, ±1PQR0.19-0.44 ?C=C=CV3S u +ASYMSTRETCHIR,2040.019?v=±1, ±2,………?J= ±1PR0.44-0.35 ?[*] S modes involving parallel vibrations (z)? modes involving perpendicular motion double degenere (x,y)g, u retain/not retain the centre of inversion symmetry+, - reflection symmetry

C 3 MOLECULE OVERVIEWT MPGROUP12CI=0 BOSE-EINSTEIN STATISTICS? TOT = f elec f vib f rot f nspin= SYMMETRICSYMMETRICX 1 Sg +SYMMETRICS+ gMUST HAVE THE SAME PARITYVIBRATIONAL LEVELIN ITS GROUND STATEPOSITIVENEGATIVEJ EVENJ ODD

C 3 MOLECULE OVERVIEWLARGE l-TYPE DOUBLINGDUE TO THE LOW BENDINGFREQUENCY COSTANT.EACH ROTATIONAL LEVELIN TWOVIBRATIONALPARITYEVENROTATIONALPARITYJ EVEN P=0J ODD P=1ODDJ EVEN P=1J ODD P=0Spectrum by R.Gendriesh et al. 2003,Z. Naturforsch. 58a,129.

LITERATURE OVERVIEWOBSERVATIONST MPGROUPv IN COMETS(1881) BY HUGGINS AT 4051.6 Å CORRESPONDINGTO THE ELECTRONIC TRANSITION Ã 1 ? u– X 1 S g+.v IN IRC +10216 (1988) BY HYNKLETHROUGH ITSANTISYMMETRIC-STRETCHBAND AT 2040.8 cm-1.Fig.6. Figure courtesy of the Smithsonian AstrophysicalObservatory.

LITERATURE OVERVIEWOBSERVATIONST MPGROUPv OBSERVED IN 2000 BY CERNICHARO THROUGH ITS LOWBENDING FREQUENCY TOWARDS SAGITTARIUS B2 ANDIRC +10216.THE DETECTION OF THE BENDINGMODE OF TRIATOMIC CARBONSOPEN NEW POSSIBILITIES FORIDENTIFYING MOLECULAR SPECIESWITHOUT PERMANENTDIPOLE MOMENT.Fig.7 The giant molecular cloud, known asSagittarius B2 (North), as seen by the NSF'sVery Large Array (VLA) radio telescope inNew Mexico.

LITERATURE OVERVIEWOBSERVATIONST MPGROUPv OBSERVED BY R. LOIDL IN THE OUTER ATMOSPHEREOF AGB CARBON STARS.

LITTERATURE OVERVIEWAB-INITIOCALCULATIONSBORN-OPPENHEIMERAPPROXIMATIONSD R3DT MPGROUPSPECTRUMELECTRONICPROBLEMEXPERIMANTALDATAPESFITNUCLEARPROBLEMDMSsDVR3DRJZROTLEV3DIPOLEXPECT3SPECTRATennyson et al. 2004, Computer Phys. Com.163, 85

LITERATURE OVERVIEWTHEORETICAL STUDIESv M. MLADENOVICT MPGROUPSATISFACTORY AGREEMENT WITH EXPERIMENT[errors -7.7 (V1), 0.9 (V2), and 0.6 (v3) cm-1]MLADENOVIC PES ACCOUNTS BETTER FOR THEINCREASE OF RIGIDITY UPON SYMMETRICSTRETCHING AND THE INCREASE OF FLOPPYNESSWHEN IS STRETCHED ANTYSYMMETRICALLYvKHALIL AHMEDFig.5. Mladenovic 1994, J. Mol. Spectr. 101, 7.THE GROUND STATE PES COVERS ENERGY UP TO 8000 cm-1NOT GOOD AS THE MLADENOVIC ONE THATCOVERS ENERGY ONLY UP TO 3000 cm -1 .

WORK IN PROGRESSTEST PEST MPGROUPvTEST ARE PERFORMING FOR TWOPOTENTIAL ENERGY SURFACE:M. MLADENOVICKHALIL AHMEDvDVR3D PARAMETERS OPTIMIZATIONvCONVERGENCE

WORK IN PROGRESSCONSTRUCT DMST MPGROUPv Available DMS by Jensen constructed fitting dipole moment components p, qcalculated at 550 geometries with th=90° .cpccqv MRCI Calculations by AHMED et al. with the MORPLO packageFITTING IN PROGRESS

WORK IN PROGRAMT MPGROUPv The C 3linelist will be computed using the DVR3D suitprograms on a Sun Microsystems Sunfire V880 Serversupermachine called KETER having 750 MHz processors,32 GB of RAM.v Provide an accurate and complete linelistvTest against the available observations of C 3in differentAstrophysical environments.

CONCLUSIONS & ACKNOWLEDGESv C 3PECULIARITYv LITERATURE STUDIEST MPGROUPv DVR3D CALCULATIONS‣ PES‣ DMS‣ CALCULATE LINELISTv TEST LINELIST AGAINSTLAB EXPERIMENTS&ASTRONOMICALOBSERVATIONSJonathanTennyson

LITERATURE OVERVIEWEXPERIMENTSTAMPA GROUPC 3SPECTROSCOPIC EXPERIMENTAL DATA AVAILABLE:ELECTRONIC EMISSION (Herzberg 42,Tanabashi 2005)ABSORPTION (Gausset 65) Ã 1 ? U– X 1 S g+MID-INFRARED LASER (Matsumura 89,Kawaguchi 89)HOT BANDSCOMBINATION BANDSSTIMULATED EMISSION PUMPING (Rohlphing 88, Northrup 89)0v2(v=0 to v=8) & 0v4(v=0 to v=14)UP TO J=12TERAHERTZ (Gendriesch 2003) V 2SUPERSONIC JET COOLED C3 (Zhang 2005) Ã 1 ? U– X 1 S g1

LITERATURE OVERVIEWEXPERIMENTSTAMPA GROUP•DIODO LASER SPECTROSCOPY (Scmuttenmaer 90) V 2V 3SHOWS SIMILAR FRACTIONAL ABSORPTION(˜20%) OF THE V 2BANDTHE AB-INITIO RESULTS ESTIMATEBY KRAEMER (1984) MUST BE IN ERROR.

vvTALK OUTLINELITERATURE OVERVIEW:I. OBSERVATIONSII. DVR3D PROGRAMS SUITIII. THEORETICAL STUDIESWORK IN PROGRESS:T MPGROUPI. TEST C3 GROUND STATE PESII. TEST NUCLEAR MOLECULE CALCULATION ON SURFACEIII. CONSTRUCT DMSvWORK IN PROGRAM:I. RO-VIBRATIONAL ENERGIES CALCULATIONSII. TRANSITION INTENSITIES USING THE CONSTRUCTED DMSIII. TEST LINELIST AGAINST LAB EXPERIMENTS & ASTRONOMICALOBSERVATIONS