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题名: Quantum dynamics study of isotope effect for H+CH4 reaction using the SVRT model
作者: Zhang, X;  Yang, GH;  Han, KL;  Wang, ML;  Zhang, JZH
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2003-05-22
DOI: 10.1063/1.1569475
卷: 118, 期:20, 页:9266-9271
收录类别: SCI
文章类型: Article
部门归属: 1101
项目归属: 1101
产权排名: 1;1
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 semirigid vibrating rotor target model is applied to study the isotope effect in reaction H + CH4-->H-2 + CH3 using time-dependent wave-packet method. The reaction probabilities for producing H-2 and HD product channels are calculated. The energy dependence of the reaction probabilities shows oscillating structures for both reaction channels. At low temperature or collision energies, the H atom abstraction is favored due to tunnelling effect. In partially deuterated CHxDy (x + y = 4), the breaking of the C-H bond is favored over that of the C-D bond in the entire energy range studied. In H + CHD3 reaction at high energies, the HD product dominates simply due to statistical factor. (C) 2003 American Institute of Physics.
关键词[WOS]: ROTOR TARGET MODEL ;  CH4+H->CH3+H-2 REACTION-RATE ;  REDUCED DIMENSIONALITY ;  H+CH4->H-2+CH3 REACTION ;  REACTION PROBABILITIES ;  RATE-CONSTANT ;  SCATTERING CALCULATIONS ;  REACTION H+HOD->H-2+OD ;  H-2+OH REACTION ;  STATE
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000182794300025
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/83109
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 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.NYU, Dept Chem, New York, NY 10003 USA
4.Nanjing Univ, Inst Theoret & Computat Chem, Nanjing 210093, Peoples R China

Recommended Citation:
Zhang, X,Yang, GH,Han, KL,et al. Quantum dynamics study of isotope effect for H+CH4 reaction using the SVRT model[J]. JOURNAL OF CHEMICAL PHYSICS,2003,118(20):9266-9271.
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