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题名: Quantum dynamics study of the Cl+D-2 reaction: Time-dependent wave packet calculations
作者: Yang, BH;  Tang, BY;  Yin, HM;  Han, KL;  Zhang, JZH
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2000-11-01
卷: 113, 期:17, 页:7182-7187
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: The quantum dynamics of the Cl+D-2 reaction has been studied by means of time-dependent quantum wave packet calculations on the G3 and BW2 potential energy surfaces. Initial state-specific total reaction probabilities and integral cross sections are calculated, and the thermal rate constant is obtained. On the G3 surface, the effect of the reagent's rotational excitation on the reactivity is negative, while on the BW2 surface, the rotation of reagent has positive effect on the reactivity. Comparison of the thermal rate constants on the G3 and BW2 surfaces with experimental measurement is shown. (C) 2000 American Institute of Physics. [S0021-9606(00)00141-0].
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  THERMAL RATE-CONSTANT ;  REACTION PROBABILITIES ;  RATE COEFFICIENTS ;  H-2+OH REACTION ;  H+H2O->H-2+OH REACTION ;  DIMENSIONAL QUANTUM ;  CROSS-SECTIONS ;  COLLINEAR H+H2 ;  H+O-2 REACTION
语种: 英语
WOS记录号: WOS:000090132900018
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138663
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, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.NYU, Dept Chem, New York, NY 10003 USA

Recommended Citation:
Yang, BH,Tang, BY,Yin, HM,et al. Quantum dynamics study of the Cl+D-2 reaction: Time-dependent wave packet calculations[J]. JOURNAL OF CHEMICAL PHYSICS,2000,113(17):7182-7187.
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