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Title: Theoretical study of the X+YCI (X, Y=H, D) reactions
Authors: Yao, L.
Han, K.-L.
Song, H.-S.
Zhang, D.-H. 
Keywords: Ab initio
Collision energy
Integral cross section
Rate constant
Issue Date: 2003
Citation: Yao, L.,Han, K.-L.,Song, H.-S.,Zhang, D.-H. (2003). Theoretical study of the X+YCI (X, Y=H, D) reactions. Journal of the Chinese Chemical Society 50 (3 B) : 565-574. ScholarBank@NUS Repository.
Abstract: Time-dependent wave packet calculations for the reaction H+HC1 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.
Source Title: Journal of the Chinese Chemical Society
ISSN: 00094536
Appears in Collections:Staff Publications

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