A Quantum Model Hamiltonian to Study X + YCZ₃ ↔ XY + CZ₃ Reactions

Abstract

Currently our work is devoted to the study of polyatomic reactions using time independent (TI) quantum methods. In particular, we are working on reactions of the type: {fx286-1} where the CZ3 group has C3 _v symmetry. Even for the much simpler case of four-atom reactions, the implementation of an exact TI calculation represents a formidable task and demands a lot of computing time. Therefore, any hopeful approach to a reaction like (1.1) must be based on some sort of approximation. Our approximation was to assume that CZ3 maintains its symmetry during the reaction. This assumption is based on the fact that CZ₃ does retain its symmetry when the reaction proceeds through the minimum energy path. Using this approximation, a model Hamiltonian can be obtained from first principles.