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Quantum dynamics study of isotope effect for H+CH4 reaction using the SVRT model
Zhang, X; Yang, GH; Han, KL; Wang, ML; Zhang, JZH
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2003-05-22
DOI10.1063/1.1569475
Volume118Issue:20Pages:9266-9271
Indexed BySCI
SubtypeArticle
Department1101
Funding Project1101
Contribution Rank1;1
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordROTOR 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
AbstractThe 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.
Language英语
URL查看原文
WOS IDWOS:000182794300025
Citation statistics
Cited Times:29[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/83109
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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.
APA Zhang, X,Yang, GH,Han, KL,Wang, ML,&Zhang, JZH.(2003).Quantum dynamics study of isotope effect for H+CH4 reaction using the SVRT model.JOURNAL OF CHEMICAL PHYSICS,118(20),9266-9271.
MLA Zhang, X,et al."Quantum dynamics study of isotope effect for H+CH4 reaction using the SVRT model".JOURNAL OF CHEMICAL PHYSICS 118.20(2003):9266-9271.
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