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A failing of coupled-states calculations for inelastic and pressure-broadening cross sections: Calculations on CO2–Ar

Roche, C.F.; Dickinson, A.S.; Hutson, J.M.

A failing of coupled-states calculations for inelastic and pressure-broadening cross sections: Calculations on CO2–Ar Thumbnail


Authors

C.F. Roche

A.S. Dickinson



Abstract

Fully quantal benchmark calculations of pressure-broadening cross sections for infrared and Raman lines of CO2 perturbed by Ar are carried out using both close-coupling (CC) and coupled-states (CS) calculations. CS calculations are found to underestimate the cross sections by up to 15%. The effect occurs even for isotropic Raman cross sections, which are not affected by reorientation contributions. The discrepancy arises mostly for collisions with large orbital angular momenta l, occurring on the long-range part of the potential. It may be attributed to collisions that are adiabatic rather than sudden in nature. A hybrid computational method, employing CS calculations for low l and decoupled l-dominant (DLD) calculations for high l, offers a promising solution.

Citation

Roche, C., Dickinson, A., & Hutson, J. (1999). A failing of coupled-states calculations for inelastic and pressure-broadening cross sections: Calculations on CO2–Ar. The Journal of Chemical Physics, 111(13), 5824-5828. https://doi.org/10.1063/1.479878

Journal Article Type Article
Acceptance Date Jun 18, 1999
Publication Date Oct 1, 1999
Deposit Date Jun 24, 2013
Publicly Available Date Aug 19, 2015
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 1089-7690
Publisher American Institute of Physics
Peer Reviewed Peer Reviewed
Volume 111
Issue 13
Pages 5824-5828
DOI https://doi.org/10.1063/1.479878

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Copyright Statement
© 1999 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics 111, 5824 (1999) and may be found at http://dx.doi.org/10.1063/1.479878





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