Time-Dependent Wave Packet Study of the H-2 + CH3 -> H + CH4 Reaction

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	Time-Dependent Wave Packet Study of the H-2 + CH3 -> H + CH4 Reaction
	Zhang, Zhaojun 1,2; Chen, Jun 1,2; Yang, Minghui 3; Zhang, Dong H.1,2
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2015-12-17
卷号	119 期号:50 页码:12480-12484
英文摘要	The 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标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]	Chemistry ; Physics
关键词[WOS]	POTENTIAL-ENERGY SURFACE ; H+CH4 REACTION ; QUANTUM ; SELECTIVITY ; DYNAMICS ; MODEL
收录类别	SCI
语种	英语
WOS记录号	WOS:000366881000056
公开日期	2016-03-01
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/9107]
专题	武汉物理与数学研究所_理论与交叉研究部
作者单位	1.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
推荐引用方式 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.