Theoretical calculations of self-broadening coefficients in the nu6 band of CH3Br - Sorbonne Université Access content directly
Journal Articles Journal of Quantitative Spectroscopy and Radiative Transfer Year : 2010

Theoretical calculations of self-broadening coefficients in the nu6 band of CH3Br

Abstract

A semiclassical impact theory based upon the Anderson-Tsao-Curnutte formalism has been used to calculate the self-broadening coefficients in the PP-, PQ-, PR-, RP-, RQ- and RR-branches of the ν6 band of 12CH379Br and 12CH381Br near 10 µm. Comparisons have then been performed with the extensive set of previous measurements [J. Quant. Spectrosc. Radiat. Transfer 105 (2007) 264]. The intermolecular potential used, involving the overwhelming electrostatic contributions, leads to larger results than the experimental data for middle J values. By arbitrarily limiting the integration of the differential cross-section to an impact parameter equal to 29 Å, quite satisfactory results have been obtained, and the J and K dependences are in reasonable agreement with those observed experimentally. The theoretical results are, on the whole, slightly larger for CH379Br than for CH381Br and for same J and K initial states of the transitions they depend on the sub-branch considered. These differences and dependencies were not observed in the previous measurements due to scatter in the experimental data. Finally, the theoretical results obtained for all sub-branches of 12CH379Br and 12CH381Br are given as supplementary materials of this paper.
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Dates and versions

hal-00747019 , version 1 (30-10-2012)

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Laura Gomez, David Jacquemart, Jean-Pierre Bouanich, Zouhaier Boussetta, Hassen Aroui. Theoretical calculations of self-broadening coefficients in the nu6 band of CH3Br. Journal of Quantitative Spectroscopy and Radiative Transfer, 2010, 111 (9), pp.1252-1261. ⟨10.1016/j.jqsrt.2010.01.009⟩. ⟨hal-00747019⟩
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