Reactive and inelastic scattering of H2+D2 using a repulsive model potential energy surface

Abstract

Collisions between hydrogen and deuterium molecules are examined using quasiclassical dynamical trajectory calculations with the intermolecular field specified by a semiempirical potential-energy surface incorporating enough repulsive character to yield barriers to chemical exchange that are in general agreement with ab initio results. The trajectory calculations are performed at high total system energies to permit the possibility of reactions. In addition to nonreactive inelastic collisions, the reactants H2+D2 can produce four possible reactive cases with product species 2H+D2, H2+2D, HD+H+D, and 2HD. The results are presented in terms of reaction probabilities, average final state properties of the molecules, and average final state energy distributions.