Solution of the coupled equations of inelastic atom–molecule scattering for a single initial state. II. Use of nondiagonal matrix Green functions

This paper presents improvements to a previoulsy developed interative method for computing a single column of the coupled channel S matrix. Nondiagonal matrix Green functions are used in the integral equations and a new numerically stable algorithm is introduced for their evaluation. Improvements in...

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Bibliographic Details
Published in:The Journal of chemical physics 1982-05, Vol.76 (10), p.4925-4931
Main Author: Thomas, Lowell D.
Format: Article
Language:English
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Summary:This paper presents improvements to a previoulsy developed interative method for computing a single column of the coupled channel S matrix. Nondiagonal matrix Green functions are used in the integral equations and a new numerically stable algorithm is introduced for their evaluation. Improvements in covergence and computer time are demonstrated. Test cases of up to 510 coupled equations have been solved. Integral and differential cross sections have been computed for rotational excitations of CO by He at a collision energy of 1822 cm−1. The results are compared with quasiclassical and IOS calculations.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.442838