Campargue, Alain

Kassi, Samir

Mondelain, Didier

Nikitin, Andrei V.

Rey, Michaël

Starikova, Evgeniya N.

Tashkun, Sergey A.

Tyuterev, Vladimir G.

English

Tomsk State University Repository

HRMS, 24th Colloquium, Dijon, France, 24 - 28 Aug, 2015ASSIGNMENT AND MODELING OF THE SPECTRUM OF 13CH4RECORDED AT 80 K BETWEEN 5853 AND 6200 CM−1E. STARIKOVA, A. NIKITIN, S. TASHKUN, QUAMER, Tomsk State University,36 Lenin Av., 634050 Tomsk and LTS, V.E. Zuev Institute of Atmospheric Optics SBRAS, 1, Akademician Zuev square, 634021 Tomsk, Russia; M. REY,VL.G. TYUTEREV, Groupe de Spectrome´trie Mole´culaire et Atmosphe´rique,UMR CNRS 7331, UFR Sciences BP 1039, 51687 Reims Cedex 2, France;D. MONDELAIN, S. KASSI, A. CAMPARGUE, Universite´ Grenoble 1/CNRS,UMR 5588 LIPhy, Grenoble, F-38041, FranceThe absorption spectrum of the 13CH4 methane isotopologue has been recentlyrecorded by Differential Absorption Spectroscopy (DAS) at 80 K in the 5853 – 6200cm−1 spectral range1. This range corresponds to upper part of the tetradecad dom-inated by the 2ν3 band near 5988 cm−1. An empirical list of 3700 lines was con-structed from the DAS spectrum.In this work, we present the first rovibrational assignments obtained using twotheoretical approaches: (i) variational calculations2 using ab initio dipole momentsurface3 and (ii) calculations based on effective Hamiltonian and effective dipole mo-ment operators. Initial non-empirical effective Hamiltonian for the methane polyadswas formed using high-order Contact Transformations (CT)4 from an ab initio PES5.In total, 2300 lines were assigned to transitions of the tetradecad. Their positionswere reproduced with an rms deviation of 5×10−3 cm−1. About 1300 measuredline intensities were modeled using the effective dipole transition moments approachwith the rms deviation of about 10%. These new data were used for the simultane-ous fit of the 13CH4 Hamiltonian parameters of the {ground state / dyad / pentad /octad / tetradecad} system and the dipole moment parameters of the {ground state –tetradecad} system.1doi:10.1016/j.jqsrt.2014.11.012, A. Campargue, J. Lopez Segovia, S. Be´guier, S. Kassi, D. Mon-delain, J. Quant. Spectrosc. Radiat. Transfer., 152, 140–148 (2015).2doi:10.1016/j.jms.2013.04.003, M. Rey, A.V. Nikitin, Vl.G. Tyuterev, J. Mol. Spectrosc., 291, 85–97 (2013).3doi:10.1016/j.cplett.2013.02.022, A.V. Nikitin, M. Rey, Vl.G. Tyuterev, Chem. Phys. Lett., 565,5–11 (2013).4doi:10.1021/jp408116j, V. Tyuterev, S. Tashkun, M. Rey, R. Kochanov, A. Nikitin, Th. Delahaye,J. Phys. Chem. A, 117, 13779–13805 (2013).5doi:10.1016/j.cplett.2010.11.008, A.V. Nikitin, M. Rey, Vl.G. Tyuterev, Chem. Phys. Lett., 501,179–186 (2011).p-number: p022 Submitted on Mon May 25 13:36:50 CEST 2015

Assignment and modeling of the spectrum of 13CH4 recorded at 80 K between 5853 and 6200 cm-1

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Assignment and modeling of the spectrum of 13CH4 recorded at 80 K between 5853 and 6200 cm-1

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