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 language | English |
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Pages (from-to) | 405-413 |
Number of pages | 9 |
Journal | Chemical Physics |
Volume | 133 |
Issue number | 3 |
DOIs | |
State | Published - 1 Jun 1989 |