Monte Carlo Calculations. V. Three-Dimensional Study of a General Bimolecular Interaction Potential

Abstract

About 7500 computed trajectories were employed in a Monte Carlo study of a general interaction potential for the reactions A + BC → AB + C without activation energy. Some of the trajectories were constrained to be planar; others were determined in three dimensions. The most prominent effects on the results (product energy and emission angle distributions) were obtained when the relative proportion of reaction energy released during reactant approach and product departure was changed, or by a change in the shape of the intermediate aggregate ABC. Of lesser importance were the sharpness of the ``corner in the reaction path,'' the rapidity (vs distance) of the kinetic energy release, and the amount of solid angle about B accessible to A. The dimensionality of the calculation has a relatively unimportant effect on the product energy distributions, but an important one on the product emission angles. Three-dimensional emission-angle distributions are peaked near (but not symmetrically about) the angle of 90° with respect to the relative velocity vector. It is observed that the direction of the orbital angular-momentum vector is not preserved during the course of the reaction.