Theoretical Study of the X+YCl (X, Y=H, D) Reactions

Abstract

Time‐dependent wave packet calculations for the reaction H+HCl and its isotopic reactions are carried out on the potential energy surface (PES) of Bian and Werner (BW2) [Bain, W.; Werner, H.‐J. J. Chem. Phys. 2000, 112, 220]. Reaction probabilities for the exchanged and abstraction channels are calculated from various initial rotational states of the reagent. Those have then been used to estimate reaction cross sections and rate constants which also are calculated and explained by the zero‐point energy and the tunneling effect. The results of this work were compared with that of previous quasiclassical trajectory calculations and reaction dynamics experiments on the abstraction channel. In addition, the calculated rate constants are in reasonably good agreement with experimental measurements for both channels.

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