Theoretical calculations of self-broadening coefficients in the nu6 band of CH3BrReportar como inadecuado

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1 LADIR - Laboratoire de Dynamique Interactions et Réactivité 2 PPM - Laboratoire de Photophysique Moléculaire 3 laboratoire de physique moléculaire

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.

Keywords : Methyl bromide Self-broadening coefficients Semiclassical formalism Databases

Autor: Laura Gomez - David Jacquemart - Jean-Pierre Bouanich - Zouhaier Boussetta - Hassen Aroui -



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