State-to-state rate constants for rotational relaxation of CO in collisions with Ar: a quantum study

Integral cross-sections and thermal rate constants for the CO( v=0, j) + Ar collisions are calculated within the coupled states method on two recent ab initio potential energy surfaces. The vibrationally elastic approximation is shown to provide an excellent agreement with three-dimensional quantum...

Full description

Saved in:
Bibliographic Details
Published in:Chemical physics letters 2004-07, Vol.393 (1), p.58-63
Main Author: Tscherbul, T.V
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Integral cross-sections and thermal rate constants for the CO( v=0, j) + Ar collisions are calculated within the coupled states method on two recent ab initio potential energy surfaces. The vibrationally elastic approximation is shown to provide an excellent agreement with three-dimensional quantum results whose sensitivity to the interaction potential is also examined. It is demonstrated that at j=0, both the energy corrected sudden scaling procedure and semiclassical method are unable to reproduce oscillations in the rotational product state distributions which is in accordance with recent benchmark close coupling calculations.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2004.06.016