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题名: Close-coupling time-dependent quantum dynamics study of the H+HCl reaction
作者: Yao, L;  Han, KL;  Song, HS;  Zhang, DH
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2003-04-24
DOI: 10.1021/jp027056v
卷: 107, 期:16, 页:2781-2786
收录类别: SCI
文章类型: Article
部门归属: 1101
项目归属: 1101
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: 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.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  WAVE-PACKET APPROACH ;  EV COLLISION ENERGY ;  TO-STATE DYNAMICS ;  REACTION PROBABILITIES ;  CROSS-SECTIONS ;  RATE CONSTANTS ;  MECHANICAL CALCULATION ;  INELASTIC-COLLISIONS ;  H+O-2 REACTION
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000182349900002
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/82419
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. Close-coupling time-dependent quantum dynamics study of the H+HCl reaction[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2003,107(16):2781-2786.
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