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

Lookup NU author(s): Professor Alan Dickinson

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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. © 1999 American Institute of Physics.

Publication metadata

Author(s): Roche CF, Dickinson AS, Hutson JM

Publication type: Article

Publication status: Published

Journal: Journal of Chemical Physics

Year: 1999

Volume: 111

Issue: 13

Pages: 5824-5828

Print publication date: 18/06/1999

ISSN (print): 0021-9606

ISSN (electronic): 1089-7690

Publisher: American Institute of Physics

URL: http://dx.doi.org/10.1063/1.479878

DOI: 10.1063/1.479878

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