Quasiclassical trajectory studies of the chlorine-hydrogen system. III. Branching ratio, energy partitioning, and angular distribution in the reaction of CI 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 CI+HD→HCI+D and CI+DH→DOJ+H, are presented and discussed. The kinetic isotope effects k_cI+HD/k_c1+DHI k_cI+H2/(k _CI+HD +k_CI+DH), and k_CI+H2/k _CI+D2 obtained from this study and from earlier trajectory calculations are compared with experimental data and with results of TST and classical ID trajectory calculations, using the same potential energy surface.