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Line Mixing in Parallel and Perpendicular Bands of CO2: A Further Test of the Refined Robert-Bonamy FormalismStarting from the refined Robert-Bonamy formalism [Q. Ma, C. Boulet, and R. H. Tipping, J. Chem. Phys. 139, 034305 (2013)], we propose here an extension of line mixing studies to infrared absorptions of linear polyatomic molecules having stretching and bending modes. The present formalism does not neglect the internal degrees of freedom of the perturbing molecules, contrary to the energy corrected sudden (ECS) modeling, and enables one to calculate the whole relaxation matrix starting from the potential energy surface. Meanwhile, similar to the ECS modeling, the present formalism properly accounts for roles played by all the internal angular momenta in the coupling process, including the vibrational angular momentum. The formalism has been applied to the important case of CO2 broadened by N2. Applications to two kinds of vibrational bands (sigma yields sigma and sigma yields pi) have shown that the present results are in good agreement with both experimental data and results derived from the ECS model.
Document ID
20150021892
Acquisition Source
Goddard Space Flight Center
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Boulet, C.
(Centre National de la Recherche Scientifique Annecy-le-Vieux, France)
Ma, Qiancheng
(Columbia Univ. New York, NY, United States)
Tipping, R. H.
(Alabama Univ. Tuscaloosa, AL, United States)
Date Acquired
November 25, 2015
Publication Date
September 30, 2015
Publication Information
Publication: Journal of Chemical Physics
Publisher: AIP Publishing
Volume: 143
Issue: 12
Subject Category
Mathematical And Computer Sciences (General)
Report/Patent Number
GSFC-E-DAA-TN27613
Funding Number(s)
CONTRACT_GRANT: DE-AC02-05CH11231
CONTRACT_GRANT: NNX14AB99A
CONTRACT_GRANT: NSF 1228861
Distribution Limits
Public
Copyright
Other
Keywords
Semiclassical theories
Carbon dioxide
Angular momentum
Fourier transforms
Sum rules

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