QUASICLASSICAL TRAJECTORY STUDIES OF THE CHLORINE HYDROGEN SYSTEM .3. 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 CI+HD→HCI+D and CI+DH→DOJ+H, are presented and discussed. The kinetic isotope effects kcI+HD/kc1+DHI kcI+H2/(k CI+HD +kCI+DH), and kCI+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. © 1979 American Institute of Physics.