Rational selection of methods for molecular scattering calculations

Abstract

A critical discussion is given of some of the more useful and accurate methods for the calculation of cross sections for various types of molecular collisions. Quantum mechanical, classical and semiclassical methods are considered. Criteria are summarized for the feasibility of various calculations and for the accuracy of the results. A flow chart is formulated, which uses these criteria to select, for given molecules and types of experiments, the easiest calculational method which yields accurate results. Examples of this selection process are given, drawn mainly from recent calculations of inelastic scattering.