Close-coupling time-dependent quantum dynamics study of the H+HCl reaction

被引：15

作者：

Yao, L

Han, KL ^{[1
]}

Song, HS

Zhang, DH

机构：

[1] Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat Chem, Dalian 116023, Peoples R China

[2] Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

[3] Dalian Univ Technol, Dept Phys, Dalian 116023, Peoples R China

[4] Natl Univ Singapore, Dept Computat Sci, Singapore 117548, Singapore

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2003年 / 107卷 / 16期

关键词：

D O I：

10.1021/jp027056v

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：2781 / 2786

页数：6

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