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题名: Time-dependent quantum wave packet studies of the F + HCl and F + DCl reactions
作者: Tang, BY;  Yang, BH;  Han, KL;  Zhang, RQ;  Zhang, JZH
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2000-12-08
卷: 113, 期:22, 页:10105-10113
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: Full three-dimensional time-dependent quantum wave-pack calculations have been carried out for the F+HCl and F+DCl reactions on a many-body expansion of the ground 2A(')HClF potential energy surface. The calculated energy-dependence of reaction probability exhibits oscillating structure in the F+HCl reaction but not in the F+DCl system. The effects of initial state excitation on the total reaction probabilities as a function of collision energy are investigated for reactions from various initial vibrational and rotational states of HCl and DCl. Our results show that reagent vibrational and/or rotational excitation can generally lead to an increase in reaction probability at low collision energy and a slight decrease at relatively high collision energy. Thermal rate constants for the title reactions are calculated and they are in generally good agreement with experimental measurement. Investigation of steric effects for the reactions indicates that the H (or D) side of HCl (or DCl) molecule is only slightly favored for reactive attack and reaction proceeds from almost all attack angles. The present results indicate that the H/D kinetic isotope effect should not be totally neglected. (C) 2000 American Institute of Physics. [S0021- 9606(00)01746-3].
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  PRODUCT STATE DISTRIBUTION ;  ROTATIONAL ALIGNMENT ;  CROSS-SECTIONS ;  OSCILLATING REACTIVITY ;  RATE CONSTANTS ;  SPIN-ORBIT ;  SCATTERING ;  DYNAMICS ;  EXCITATION
语种: 英语
WOS记录号: WOS:000165584900028
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138714
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 460023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 460023, Peoples R China
3.Xiangtan Univ, Dept Phys, Xiangtan 411105, Peoples R China
4.City Univ Hong Kong, Dept Phys & Mat Sci, Hong Kong, Hong Kong, Peoples R China
5.NYU, Dept Chem, New York, NY 10003 USA

Recommended Citation:
Tang, BY,Yang, BH,Han, KL,et al. Time-dependent quantum wave packet studies of the F + HCl and F + DCl reactions[J]. JOURNAL OF CHEMICAL PHYSICS,2000,113(22):10105-10113.
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