Generalization of natural coordinate scheme for three dimensional atom-diatomic molecule exchange reactions

Abstract

Methods exist for computing three-dimensional collision cross-sections for reactions of the form A + A 2 where a near linear intermediate state separates reactants and products. This paper presents an extension of one such method to reactions of the form A + B 2 where a near linear intermediate is not a requirement of the formalism. Modifications of the coordinate system and hamiltonian operator are discussed and differences in computational requirements are considered.