Dynamics of the reactions Cl+HBr→HCl+Br and Br+Hl→HBr+I. A quasiclassical trajectory study

Michael Broida, Avigdor Persky

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22 Scopus citations

Abstract

Three-dimensional quasiclassical trajectory calculations using LEPS potential energy surfaces were carried out for the reactions Cl+HBr→HCl+Br and Br+HI→HBr+I, which belong to the heavy +light-heavy class of reactions. The results which include rate constants, kinetic isotope effects, the influence of vibrational and rotational excitation of the reactants on reaction cross sections, and product energy distributions, are compared with available experimental data and discussed in relation to the heavy+light-heavy mass combination.

Original languageEnglish
Pages (from-to)405-413
Number of pages9
JournalChemical Physics
Volume133
Issue number3
DOIs
StatePublished - 1 Jun 1989

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