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

Roche, C.F. and Dickinson, A.S. and Hutson, J.M. (1999) 'A failing of coupled-states calculations for inelastic and pressure-broadening cross sections : calculations on CO2–Ar.', Journal of chemical physics., 111 (13). pp. 5824-5828.

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.

Item Type:Article
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Status:Peer-reviewed
Publisher Web site:http://dx.doi.org/10.1063/1.479878
Publisher 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
Date accepted:18 June 1999
Date deposited:19 August 2015
Date of first online publication:October 1999
Date first made open access:No date available

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