TY - JOUR
T1 - Quasiclassical trajectory studies of the chlorine-hydrogen system. III. Branching ratio, energy partitioning, and angular distribution in the reaction of CI atoms with HD
AU - Persky, Avigdor
PY - 1979
Y1 - 1979
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0000762275&partnerID=8YFLogxK
U2 - 10.1063/1.437943
DO - 10.1063/1.437943
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AN - SCOPUS:0000762275
SN - 0021-9606
VL - 70
SP - 3910
EP - 3919
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 8
ER -