Classical trajectory studies of angular distributions of reactions of deuterium atoms with iodine molecules

Abstract

A three‐dimensional classical trajectory study is used to determine the effect of variation of the angular properties of LEPS‐type potential energy hypersurfaces on the angular distribution of products of the reaction D + I2 → DI + I for a variety of initial translational and rotational energies. The fraction of the total available energy left in product translation is between 0.18 and 0.30 for various initial conditions. Three potential energy hypersurfaces that vary only in the position of an angle‐dependent activation energy give product angular distributions that range from strongly backward to strongly sideways peaked. A very strong correlation is found between the angular properties of the surface and the product angular distribution. Requirements for surfaces needed to match the experimental angular distribution of products of reactions of D plus other halogens are also discussed.