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A new approximation for atom-diatom rotational-relaxation cross sections

Lookup NU author(s): Professor Alan Dickinson

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Abstract

A semiclassical approximation to the S matrix of the infinite-order-sudden approximation is introduced. This is employed to yield for the energy-transfer effective cross section a purely classical approximation, analogous to the Mason-Monchick approximation [J. Chem. Phys. 36, 1622 (1962)] for traditional collision integrals. Constraints on energy and on angular momentum transfer are included. Numerical evaluation of this new approximation can readily be performed alongside that for traditional collision integrals. The new result is tested against full classical trajectory calculations for six potential energy surfaces for the collision systems H-N2, He-N2, He-CO, and Ar-CO2. Differences of no more than 15% from the classical trajectory calculations have been obtained. © 2006 American Institute of Physics.

Publication metadata

Author(s): Dickinson AS

Publication type: Article

Publication status: Published

Journal: Journal of Chemical Physics

Year: 2006

Volume: 125

Issue: 6

ISSN (print): 0021-9606

ISSN (electronic): 1089-7690

Publisher: American Institute of Physics

URL: http://dx.doi.org/10.1063/1.2243296

DOI: 10.1063/1.2243296

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