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Title: Close-coupling time-dependent quantum dynamics study of the H + HCl reaction
Authors: Yao, L.
Han, K.-L.
Song, H.-S.
Zhang, D.-H. 
Issue Date: 24-Apr-2003
Citation: Yao, L., Han, K.-L., Song, H.-S., Zhang, D.-H. (2003-04-24). Close-coupling time-dependent quantum dynamics study of the H + HCl reaction. Journal of Physical Chemistry A 107 (16) : 2781-2786. ScholarBank@NUS Repository.
Abstract: The paper presents a theoretical study of the dynamics of the H + HCl system on the potential energy surface (PES) of Bian and Werner (Bian, W.; Werner, H. -J., J. Chem. Phys. 2000, 112, 220). A time-dependent wave packet approach was employed to calculate state-to-state reaction probabilities for the exchanged and abstraction channels. The most recent PES for the system has been used in the calculations. Reaction probabilities have also been calculated for several values of the total angular momentum J > 0. Those have then been used to estimate cross sections and rate constants for both channels. The calculated cross sections can be compared with the results of previous quasiclassical trajectory calculations and reaction dynamics experimental on the abstraction channel. In addition, the calculated rate constants are in the reasonably good agreement with experimental measurement.
Source Title: Journal of Physical Chemistry A
ISSN: 10895639
DOI: 10.1021/jp027056v
Appears in Collections:Staff Publications

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