Computational Procedure for the Close-Coupled Rotational Excitation Problem: Scattering of Diatomic Molecules by Atoms

Abstract

A computational procedure is described for the integration of the coupled differential equations and determination of the probability matrices required for the accurate evaluation of cross sections for rotational excitation of diatomic molecules. The Arthurs–Dalgarno theory of scattering of an atom by a rigid rotator is employed. The approach developed takes advantage of several of the computational schemes used in the field of electron–atom scattering, particularly those of Smith. The principal virtue of the present computational method is its capability of generating “exact” results to serve as standards against which to compare various approximations such as sudden, dominant coupling, and distorted wave.