Nikitin, Andrei V.

Rey, Michaël

Tyuterev, Vladimir G.

English

Tomsk State University Repository

HRMS, 24th Colloquium, Dijon, France, 24 - 28 Aug, 2015CONVERGENCE AND ISOTOPIC STUDIES OF METHANE SPECTRA BYGLOBAL VARIATIONAL CALCULATIONSM. REY, Groupe de Spectrome´trie Mole´culaire et Atmosphe´rique, UMR CNRS7331, UFR Sciences BP 1039, 51687 Reims Cedex 2, France; A. V. NIKITIN, V.E.Zuev Institute of Atmospheric Optics SB RAS, 1, Akademician Zuev square, 634021Tomsk, Russia. Tomsk State University, Tomsk, Russia; Vl.G. TYUTEREV, Groupede Spectrome´trie Mole´culaire et Atmosphe´rique, UMR CNRS 7331, UFR SciencesBP 1039, 51687 Reims Cedex 2, FranceA detailed convergence study for the methane spectra is presented both for vibra-tional and rotational degrees of freedom as well as for intensities 1. Vibration-rotationcalculations are carried out using the variational normal mode approach with a fullaccount of the symmetry. The various numerical tests and comparisons in this studysuggest that our PES and DMS2,3 are currently the most accurate ones in all availableobserved energy range and that variational calculations are now converged within theerror margins of these surfaces. Isotopic effects in methane IR spectra under H→Dand 12C→13C substitutions will be also discussed4 ,5. In Particular, we will focuson the state/polyad and band correspondence for symmetry breaking Td → C3v andTd → C2v substitutions.This work is supported by French-Russian LIA SAMI and Tomsk State Univer-sity Mendeleev grant program.1M. Rey, A. V. Nikitin, Vl.G. Tyuterev, JQSRT., (2015) in press.2A.V. Nikitin, M. Rey, Vl.G. Tyuterev, Chem. Phys. Lett., 501, 179–186 (2011).3A.V. Nikitin, M. Rey, Vl.G. Tyuterev, Chem. Phys. Lett., 565, 5–11 (2013).4M. Rey, A.V. Nikitin, Vl.G. Tyuterev, J. Chem. Phys., 141, 044316 (2014).5M. Rey, A.V. Nikitin, Vl.G. Tyuterev, J. Phys. Chem. A, 119, 4763–4779 (2015).p-number: p122 Submitted on Mon Jun 15 15:39:40 CEST 2015

Convergence and isotopic studies of methane spectra by global variational calculations

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Convergence and isotopic studies of methane spectra by global variational calculations

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