Quasiclassical trajectory studies of the chlorine–hydrogen system. III. Branching ratio, energy partitioning, and angular distribution in the reaction of Cl atoms with HD

Results of three-dimensional quasiclassical trajectory calculations for the reaction of Cl atoms with HD are reported. Calculations were performed for the initial vibrational state v=0, rotational states J=0–4, and collision energies E between threshold and 15.0 kcal/mole. Reaction probabilities, cross sections, thermal rate constants, product energy partitioning, and product angular distributions, for the two competing branches Cl+HD→HCl+D and Cl+DH →DCl+H, are presented and discussed. The kinetic isotope effects kCl+HD/kCl+DH, kCl+H2/(kCl+HD +kCl+DH), and kCl+H 2/kCl+D2 obtained from this study and from earlier trajectory calculations are compared with experimental data and with results of TST and classical 1D trajectory calculations, using the same potential energy surface.