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题名: Theoretical study of the X+YCl (X, Y=H, D) reactions
作者: Yao, L;  Han, KL;  Song, HS;  Zhang, DH
关键词: ab initio ;  H/D plus DCl/HCl ;  collision energy ;  integral cross section ;  rate constant
刊名: JOURNAL OF THE CHINESE CHEMICAL SOCIETY
发表日期: 2003-06-01
卷: 50, 期:3B, 页:565-574
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: 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.
关键词[WOS]: TIME-DEPENDENT QUANTUM ;  POTENTIAL-ENERGY SURFACES ;  THERMAL RATE COEFFICIENT ;  WAVE-PACKET ;  REACTION PROBABILITIES ;  DIMENSIONAL QUANTUM ;  CROSS-SECTIONS ;  RATE CONSTANTS ;  DYNAMICS ;  SYSTEM
语种: 英语
WOS记录号: WOS:000185045500009
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138345
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 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

Recommended Citation:
Yao, L,Han, KL,Song, HS,et al. Theoretical study of the X+YCl (X, Y=H, D) reactions[J]. JOURNAL OF THE CHINESE CHEMICAL SOCIETY,2003,50(3B):565-574.
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