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. <strong>Ph</strong>ysikalisches 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. <strong>Ph</strong>ys., 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. <strong>Ph</strong>ys 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 <strong>Ph</strong>ysics 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. <strong>Ph</strong>ys. 127, 234310 (2007)
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FT-IR spectrometerIFS 125HROutstand
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32nd International Symposium on Fre
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Addresses:Conference Site: National