Quasiclassical trajectory studies of the chlorine-hydrogen system. V. The reactions of Cl atoms with T2, HT, and DT

Avigdor Persky, Michael Broida

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Abstract

Three dimensional quasiclassical trajectory calculations were carried our for the reactions Cl+T2, Cl+HT, and Cl+DT, using two LEPS potential energy surfaces which were previously used in trajectory studies of the reactions Cl+H2, Cl+D2, and Cl+HD. Reaction cross sections, rate constants, and kinetic isotope effects were obtained from the trajectory calculations. The intermolecular kinetic isotope effects k Cl+H2/kCl+T2, kCl+H2/(kCl+HT+k Cl+TH) and kCl+H2/(kCl+DT+kCl+TD) calculated for both surfaces were found to be in good agreement with experimental results. The trajectory results indicate a very significant increase of the intramolecular isotope effect kCl+HT/k Cl+TH with the initial rotational state J, and only a small increase in the case of the intramolecular isotope effect kCl+DT/k Cl+TD. The results of the present study are discussed in relation to earlier trajectory results for the reactions Cl+H2, Cl+D2, and Cl+HD.

Original languageEnglish
Pages (from-to)2653-2657
Number of pages5
JournalJournal of Chemical Physics
Volume84
Issue number5
DOIs
StatePublished - 1985

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