Mode Selectivity for a "Central" Barrier Reaction: Eight-Dimensional Quantum Studies of the O(P-3)+CH4 -> OH+CH3 Reaction on an Ab Initio Potential Energy Surface

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	Mode Selectivity for a "Central" Barrier Reaction: Eight-Dimensional Quantum Studies of the O(P-3)+CH4 -> OH+CH3 Reaction on an Ab Initio Potential Energy Surface
	Liu, Rui 1; Yang, Minghui 1; Czako, Gabor 2; Bowman, Joel M.3,4; Li, Jun 5; Guo, Hua 5
刊名	JOURNAL OF PHYSICAL CHEMISTRY LETTERS
	2012-12-20
卷号	3 期号:24 页码:3776-3780
英文摘要	The dynamics of a combustion reaction, namely, O(P-3) + CH4 -> OH + CH3, is investigated with an eight-dimensional quantum model that includes representatives of all vibrational modes of CH4 and with a full-dimensional quasi-classical trajectory (QCT) method. The calculated excitation functions for the ground vibrational state CH4 agree well with experiment. Both quantum and QCT results suggest that excitation of the stretching modes of CH4 enhances the reaction, while the bending and umbrella modes have a smaller impact on reactivity, again consistent with experimental findings. However, none of the vibrational excitations has comparable efficiency in promoting the reaction as translational energy.
WOS标题词	Science & Technology ; Physical Sciences ; Technology
类目[WOS]	Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]	Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
关键词[WOS]	THERMAL RATE CONSTANTS ; BOND-SELECTED REACTION ; REDUCED-DIMENSIONALITY ; BEND EXCITATION ; TREAT REACTIONS ; CHLORINE ATOM ; DYNAMICS ; METHANE ; CH4 ; ABSTRACTION
收录类别	SCI
语种	英语
WOS记录号	WOS:000312762900017
公开日期	2015-07-14
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/1647]
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, Wuhan Inst Phys & Math, Wuhan Ctr Magnet Resonance,Key Lab Magnet Resonan, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China 2.Eotvos Lorand Univ, Inst Chem, Lab Mol Struct & Dynam, H-1518 Budapest, Hungary 3.Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA 4.Emory Univ, Dept Chem, Atlanta, GA 30322 USA 5.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA
推荐引用方式 GB/T 7714	Liu, Rui,Yang, Minghui,Czako, Gabor,et al. Mode Selectivity for a "Central" Barrier Reaction: Eight-Dimensional Quantum Studies of the O(P-3)+CH4 -> OH+CH3 Reaction on an Ab Initio Potential Energy Surface[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2012,3(24):3776-3780.
APA	Liu, Rui,Yang, Minghui,Czako, Gabor,Bowman, Joel M.,Li, Jun,&Guo, Hua.(2012).Mode Selectivity for a "Central" Barrier Reaction: Eight-Dimensional Quantum Studies of the O(P-3)+CH4 -> OH+CH3 Reaction on an Ab Initio Potential Energy Surface.JOURNAL OF PHYSICAL CHEMISTRY LETTERS,3(24),3776-3780.
MLA	Liu, Rui,et al."Mode Selectivity for a "Central" Barrier Reaction: Eight-Dimensional Quantum Studies of the O(P-3)+CH4 -> OH+CH3 Reaction on an Ab Initio Potential Energy Surface".JOURNAL OF PHYSICAL CHEMISTRY LETTERS 3.24(2012):3776-3780.