Mode specific dynamics of the H-2 + CH3 -> H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods

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	Mode specific dynamics of the H-2 + CH3 -> H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods
	Wang, Yan 1,2; Li, Jun 3; Chen, Liuyang 1; Lu, Yunpeng 4; Yang, Minghui 1; Guo, Hua 3
刊名	JOURNAL OF CHEMICAL PHYSICS
	2015-10-21
卷号	143 期号:15
英文摘要	An eight-dimensional quantum dynamical model is proposed and applied to the title reaction. The reaction probabilities and integral cross sections have been determined for both the ground and excited vibrational states of the two reactants. The results indicate that the H-2 stretching and CH3 umbrella modes, along with the translational energy, strongly promote the reactivity, while the CH3 symmetric stretching mode has a negligible effect. The observed mode specificity is confirmed by full-dimensional quasi-classical trajectory calculations. The mode specificity can be interpreted by the recently proposed sudden vector projection model, which attributes the enhancement effects of the reactant modes to their strong couplings with the reaction coordinate at the transition state. (C) 2015 AIP Publishing LLC.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Physics, Atomic, Molecular & Chemical
研究领域[WOS]	Physics
关键词[WOS]	POTENTIAL-ENERGY SURFACE ; TRANSITION-STATE THEORY ; EXTENDED TEMPERATURE INTERVAL ; HYDROGEN ABSTRACTION REACTION ; THERMAL RATE CONSTANTS ; ROTOR TARGET MODEL ; QUANTUM DYNAMICS ; H+CH4 REACTION ; REDUCED-DIMENSIONALITY ; REVERSIBLE CH4+H
收录类别	SCI
语种	英语
WOS记录号	WOS:000363418400018
公开日期	2015-12-22
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/9030]
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, State Key Lab Magnet Resonance & Atom & Mol Phys, Key Lab Magnet Resonance Biol Syst, Natl Ctr Magnet Resonance Wuhan,Wuhan Inst Phys &, Wuhan 430071, Peoples R China 2.Hubei Univ Nationalities, Sch Chem & Environm Engn, Enshi 445000, Peoples R China 3.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA 4.Nanyang Technol Univ, Sch Phys & Math Sci, Div Chem & Biol Chem, Singapore 637371, Singapore
推荐引用方式 GB/T 7714	Wang, Yan,Li, Jun,Chen, Liuyang,et al. Mode specific dynamics of the H-2 + CH3 -> H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods[J]. JOURNAL OF CHEMICAL PHYSICS,2015,143(15).
APA	Wang, Yan,Li, Jun,Chen, Liuyang,Lu, Yunpeng,Yang, Minghui,&Guo, Hua.(2015).Mode specific dynamics of the H-2 + CH3 -> H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods.JOURNAL OF CHEMICAL PHYSICS,143(15).
MLA	Wang, Yan,et al."Mode specific dynamics of the H-2 + CH3 -> H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods".JOURNAL OF CHEMICAL PHYSICS 143.15(2015).