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Theoretical Study of the X+YCl (X, Y=H, D) Reactions
Author(s) -
Yao Li,
Han KeLi,
Song HeShan,
Zhang DongHui
Publication year - 2003
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.200300083
Subject(s) - chemistry , reaction rate constant , wave packet , potential energy surface , work (physics) , quantum tunnelling , reagent , potential energy , atomic physics , zero point energy , abstraction , thermodynamics , reaction rate , computational chemistry , molecule , kinetics , quantum mechanics , organic chemistry , physics , epistemology , philosophy , catalysis
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.