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

Avigdor Persky

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35 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)3910-3919
Number of pages10
JournalJournal of Chemical Physics
Volume70
Issue number8
DOIs
StatePublished - 1979

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