Theoretical analysis of collision characteristics

Abstract

A very simple program is presented for the evaluation of total cross sections for a wide range of molecular systems. The theoretical framework and the resulting computer program were designed to be flexible so that improvements could be made as desired. This led to the choice of effective Hamiltonian techniques combined with exponential forms for the dynamics. The present paper utilized the simplest of these procedures, an effective potential with the exponential Born approximation. In addition, an analytic smoothing technique was employed to facilitate evaluation of the partial wave sums. It is shown that simple programs of this type can provide useful qualitative information. This is done through a discussion of the physical effects and general trends observable in the following model collision systems: atom–rigid rotor, atom–breathing sphere, atom–vibrotor, atom–symmetric top, two rigid rotors, two breathing spheres, two vibrotors, and two symmetric tops.