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Time-Dependent Wave Packet Study of the H-2 + CH3 -> H + CH4 Reaction
Zhang, Zhaojun1,2; Chen, Jun1,2; Yang, Minghui3; Zhang, Dong H.1,2
2015-12-17
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
Volume119Issue:50Pages:12480-12484
SubtypeArticle
AbstractThe initial state selected time-dependent wave packet method has been developed to study the H-2 + CH3 -> H + CH4 reaction, by employing the seven and eight-dimensional models proposed by Palma and Clary in which the nonreacting CH3 moiety is restricted in C-3 nu symmetry. Total reaction probabilities and integral cross sections were calculated for the ground and a number of vibrationally excited initial states to investigate the effects of vibrational excitations of both reagents on the reaction. The eight-dimensional calculations showed that the CH stretching excitation does not have any important effect on the reaction and the seven-dimensional model with the CH bond length fixed works very well for the reaction. The excitation of H-2 vibrations could enhance the reaction but is less effective than the translation in the low energy region. In contrast, the first umbrella excitation is very effective on reducing the reaction threshold. The calculated rate constants are found to be in good agreement with available experimental measurements and other theoretical results.
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1021/acs.jpca.5b07937
WOS KeywordPOTENTIAL-ENERGY SURFACE ; H+CH4 REACTION ; QUANTUM ; SELECTIVITY ; DYNAMICS ; MODEL
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000366881000056
Citation statistics
Cited Times:7[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.wipm.ac.cn/handle/112942/9107
Collection理论与交叉研究部
Affiliation1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret Computat Chem, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Natl Ctr Magnet Resonance Wuhan, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China
Recommended Citation
GB/T 7714
Zhang, Zhaojun,Chen, Jun,Yang, Minghui,et al. Time-Dependent Wave Packet Study of the H-2 + CH3 -> H + CH4 Reaction[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2015,119(50):12480-12484.
APA Zhang, Zhaojun,Chen, Jun,Yang, Minghui,&Zhang, Dong H..(2015).Time-Dependent Wave Packet Study of the H-2 + CH3 -> H + CH4 Reaction.JOURNAL OF PHYSICAL CHEMISTRY A,119(50),12480-12484.
MLA Zhang, Zhaojun,et al."Time-Dependent Wave Packet Study of the H-2 + CH3 -> H + CH4 Reaction".JOURNAL OF PHYSICAL CHEMISTRY A 119.50(2015):12480-12484.
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