Time-dependent quantum wave packet study of the H+DCN→HD+CN reaction

被引：8

作者：

Ma, WY

Han, KL ^{[1
]}

Zhang, JZH

机构：

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

[2] Shandong Inst Light Ind, Dept Chem Engn, Jinan 250100, Peoples R China

[3] NYU, Dept Chem, New York, NY 10003 USA

[4] Nanjing Univ, Inst Theoret & Computat Chem, Coll Chem & Chem Engn, Nanjing 210093, Peoples R China

来源：

JOURNAL OF CHEMICAL PHYSICS | 2002年 / 117卷 / 12期

关键词：

D O I：

10.1063/1.1501888

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：

Time-dependent wave packet calculation for the reaction H+DCN-->HD+CN is carried out using the semirigid vibrating rotor target model [J. Z. H. Zhang, J. Chem. Phys. 111, 3929 (1999)] on the TSH3 potential energy surface [J. Chem. Phys. 105, 558 (1996)]. Reaction probabilities are calculated from various initial rovibrational states of the reagent. Reaction cross sections and rate constants are calculated and are compared with the previous results for the isotopic reaction H+HCN on the same potential energy surface. (C) 2002 American Institute of Physics.

引用

页码：5642 / 5646

页数：5

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