Quasiclassical trajectory studies of the chlorine-hydrogen system. II. Cl+D2→DCl+D

Avigdor Persky

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32 Scopus citations


Results of three-dimensional quasiclassical trajectory calculations for the reaction Cl + D2(O,J)→DCl+D on a LEPS potential energy surface are reported. Calculations were performed for the initial vibrational state ν=0, rotational states J=0 to 5, and collision energies E between threshold and 15.0 kcal/mole. Reaction probabilities, reaction cross sections, product energy partitioning, product angular distributions, and thermal rate constants for different initial conditions are presented. The results of the present study are compared with results for the isotopic reaction Cl+H2→HCl+H, which were reported in an earlier publication. From the calculations for the two isotopic reactions kinetic isotope effects kCl+H2/k Cl+D2 are derived and compared with results of transition state theory calculations, using the same potential energy surface, and with experimental data. The agreement between the trajectory results and the experimental kinetic isotope effects is found to be very good.

Original languageEnglish
Pages (from-to)2411-2418
Number of pages8
JournalJournal of Chemical Physics
Issue number5
StatePublished - 1978


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