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
文献类型：期刊论文
| 作者 | Liu, Rui1; Yang, Minghui1; Czako, Gabor2; Bowman, Joel M.3,4; Li, Jun5; Guo, Hua5 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY LETTERS
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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