Dynamics of Reactive Collisions: The H +H2 Exchange Reaction

Abstract

The results of a direct examination of the collision dynamics that represents the first complete quasiclassical calculation of an atom-molecule (H,H₂) exchange reaction for a realistic potential without restrictive approximations are outlined. The differential and the total cross sections for the reaction are evaluated by integration of the appropriate equations of motion. From the cross sections, rate constants were determined by averaging over the distribution of initial conditions corresponding to particular experimental situations. Analysis of trajectories yielded detailed information concerning the nature of the reactive collision (collision time, configuration in neighborhood of saddle point, dependence of reaction probability on impact parameter). (P.C.H.)