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题名: Time-dependent quantum dynamics study of the Cl+H-2 reaction
作者: Yang, BH;  Gao, HT;  Han, KL;  Zhang, JZH
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2000-07-22
卷: 113, 期:4, 页:1434-1440
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: We report rigorous quantum dynamics studies of the Cl+H-2 reaction. The time-dependent wave packet calculations are performed on the semiempirical G3 and the new BW2 potential energy surfaces. Initial state-specific total reaction probabilities and cross sections are calculated and the thermal rate constant is obtained. The quantum dynamics calculations show a striking difference in the energy dependence of reaction probabilities between the G3 and BW2 surfaces, with the former having a smaller reaction threshold. The calculated rate constant on the G3 surface is in good agreement with previous theoretical calculations at room temperature. The calculated rate constant on the new BW2 surface is smaller than that on the G3 surface, and comparison of them with experimental measurement is shown. (C) 2000 American Institute of Physics. [S0021-9606(00)01028-X].
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  TRANSITION-STATE THEORY ;  WAVE-PACKET APPROACH ;  REACTION PROBABILITIES ;  RATE CONSTANTS ;  H-2+OH REACTION ;  H+H2O->H-2+OH REACTION ;  DIMENSIONAL QUANTUM ;  RATE COEFFICIENTS ;  REACTION SYSTEM
语种: 英语
WOS记录号: WOS:000088144000015
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138670
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,Gao, HT,Han, KL,et al. Time-dependent quantum dynamics study of the Cl+H-2 reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2000,113(4):1434-1440.
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