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Quantum dynamics study of the Cl+D-2 reaction: Time-dependent wave packet calculations
Yang, BH; Tang, BY; Yin, HM; Han, KL; Zhang, JZH
刊名JOURNAL OF CHEMICAL PHYSICS
2000-11-01
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
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
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].
语种英语
WOS记录号WOS:000090132900018
引用统计
被引频次:30[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/138663
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,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.
APA Yang, BH,Tang, BY,Yin, HM,Han, KL,&Zhang, JZH.(2000).Quantum dynamics study of the Cl+D-2 reaction: Time-dependent wave packet calculations.JOURNAL OF CHEMICAL PHYSICS,113(17),7182-7187.
MLA Yang, BH,et al."Quantum dynamics study of the Cl+D-2 reaction: Time-dependent wave packet calculations".JOURNAL OF CHEMICAL PHYSICS 113.17(2000):7182-7187.
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