The application of wave packets to reactive atom–diatom systems: A new approach

Abstract

This work describes a new approach for the study of atom–diatom reactive collision employing the time-dependent wave packet Schrödinger equation. The method makes use of the projection operator formalism to form a coupled system of time dependent Schrödinger equations and of optical potentials to circumvent the necessary use of products coordinates. Two versions are presented. As an example we applied the method to the collinear reactive H+H2 system for which are calculated both transition probabilities and rate constants.