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题名: Theoretical Study of the Validity of the Polanyi Rules for the Late-Barrier Cl + CHD3 Reaction
作者: Zhang, Zhaojun1;  Zhou, Yong1;  Zhang, Dong H.1;  Czako, Gabor2, 3;  Bowman, Joel M.2, 3
刊名: JOURNAL OF PHYSICAL CHEMISTRY LETTERS
发表日期: 2012-12-06
DOI: 10.1021/jz301649w
卷: 3, 期:23, 页:3416-3419
收录类别: SCI
文章类型: Article
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
英文摘要: The Polanyi rules, which state that vibrational energy is more efficient in promoting a late-barrier reaction than translational energy, were questioned recently by an experimental unexpected finding that the CH stretch excitation is no more effective in promoting the late-barrier Cl + CHD3 reaction than the translational energy. However, the present quantum dynamics study on the best-available potential energy surface for the title reaction reveals that the CH stretch excitation does promote the reaction significantly, except at low collision energies. Further studies should be carried out to solve the disagreements between theory and experiment on the reaction.
关键词[WOS]: BOND-SELECTED REACTION ;  CHLORINE-ATOM ;  BIMOLECULAR REACTIONS ;  CHEMICAL-REACTIONS ;  REACTION DYNAMICS ;  CHEMISTRY ;  QUANTUM ;  ENERGY ;  MODE ;  REACTIVITY
语种: 英语
WOS记录号: WOS:000312170600003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138052
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Liaoning, Peoples R China
2.Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA
3.Emory Univ, Dept Chem, Atlanta, GA 30322 USA

Recommended Citation:
Zhang, Zhaojun,Zhou, Yong,Zhang, Dong H.,et al. Theoretical Study of the Validity of the Polanyi Rules for the Late-Barrier Cl + CHD3 Reaction[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2012,3(23):3416-3419.
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