Quasiclassical trajectory studies of H+H2 on an accurate potential energy surface. I. Isotope effects

Abstract

Quasiclassical trajectory calculations for X+H₂(0, 0) and H+X₂(0, 0), X=H, D, T at thermal energies have been carried out on the accurate SLTH potential energy surface; Both collinear and three‐dimensional results are considered. In three dimensions, the trends in reactivity are those which would be expected from energetic considerations (e.g., exoergicity) but are here explained in terms of simple dynamical effects. Trends in final properties, such as rotational distribution and differential cross sections are presented and explained.