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Time-dependent quantum dynamics study of the Cl+H-2 reaction
Yang, BH; Gao, HT; Han, KL; Zhang, JZH
刊名JOURNAL OF CHEMICAL PHYSICS
2000-07-22
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
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
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].
语种英语
WOS记录号WOS:000088144000015
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/138670
专题中国科学院大连化学物理研究所
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
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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.
APA Yang, BH,Gao, HT,Han, KL,&Zhang, JZH.(2000).Time-dependent quantum dynamics study of the Cl+H-2 reaction.JOURNAL OF CHEMICAL PHYSICS,113(4),1434-1440.
MLA Yang, BH,et al."Time-dependent quantum dynamics study of the Cl+H-2 reaction".JOURNAL OF CHEMICAL PHYSICS 113.4(2000):1434-1440.
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