Journal
JOURNAL OF MOLECULAR SPECTROSCOPY
Volume 291, Issue -, Pages 61-68Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jms.2013.05.011
Keywords
Methane; Diatomic molecules; Nitrogen; Oxygen; Hydrogen; Infrared spectroscopy; Line broadening coefficients
Funding
- VAMDC European Project (Virtual Atomic and Molecular Data Center)
- French ANR Project CH4@Titan [BLAN08-2_321467]
- LEFE-CHAT French National Program
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We report semiclassical line broadening calculations for methane perturbed by diatomic molecules: nitrogen, Ny, oxygen, O-2 and hydrogen, H-2, at room temperature. For this, we have developed a symmetrized version of the Robert and Bonamy theory. The interaction potential was built from electrostatic (octopole and hexadecapole for methane, quadrupole for the diatomic molecules) and atom-atom contributions. The relative (classical) trajectories of the molecules were computed in the frame of the usual parabolic model, through analytical formula. High orders of developments had to be used for the short range molecular interactions in the case of N-2 and O-2. For H-2, a lower order of development was found to be convenient. We have compared our calculations to some of the available experimental data for hydrogen and oxygen. For nitrogen, we have already reported some comparisons to measurements [T. Gabard, V. Boudon, J. Quant. Spectrosc. Radiat. Transfer 111 (2010) 1328-1343]. Thus, we report here new extensive calculations for the dyad (near 1300 cm(-1)) and the pentad (near 3000 cm(-1)) spectral regions. (C) 2013 Elsevier Inc. All rights reserved.
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