A NEW TIME-INDEPENDENT APPROACH TO THE STUDY OF ATOM DIATOM REACTIVE COLLISIONS - THEORY AND APPLICATION

This work describes a new approach for the study of atom-diatom reactive collisions. The method is reminiscent of a time-dependent approach presented earlier but is formulated within the time-independent framework. As before, the method makes use of the projection operator formalism to form a coupled system of Schrödinger equations and of optical potentials, to reduce the reactive multiarrangement system to a (single arrangement) nonreactive system. However, in contrast to the time-dependent approach, here the optical potentials impose outgoing boundary conditions, reducing significantly the numerical effort required to solve the Schrödinger equations. The reactive probabilities are obtained by calculating the fluxes at the exit region of each reactive channel. As an example, the method is applied to the collinear reactive H + H2 system. The extension of this method, to three dimensions like in the time-dependent approach, is straightforward. © 1990 American Chemical Society.