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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, Rui1; Yang, Minghui1; Czako, Gabor2; Bowman, Joel M.3,4; Li, Jun5; Guo, Hua5
2012-12-20
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume3Issue:24Pages:3776-3780
SubtypeArticle
AbstractThe 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 HeadingsScience & Technology ; Physical Sciences ; Technology
DOI10.1021/jz301735m
WOS KeywordTHERMAL RATE CONSTANTS ; BOND-SELECTED REACTION ; REDUCED-DIMENSIONALITY ; BEND EXCITATION ; TREAT REACTIONS ; CHLORINE ATOM ; DYNAMICS ; METHANE ; CH4 ; ABSTRACTION
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000312762900017
Citation statistics
Cited Times:72[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.wipm.ac.cn/handle/112942/1647
Collection理论与交叉研究部
Affiliation1.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
Recommended Citation
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.
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