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Theoretical Study of the Validity of the Polanyi Rules for the Late-Barrier Cl + CHD3 Reaction
Zhang, Zhaojun1; Zhou, Yong1; Zhang, Dong H.1; Czako, Gabor2,3; Bowman, Joel M.2,3
刊名JOURNAL OF PHYSICAL CHEMISTRY LETTERS
2012-12-06
DOI10.1021/jz301649w
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
关键词[WOS]BOND-SELECTED REACTION ; CHLORINE-ATOM ; BIMOLECULAR REACTIONS ; CHEMICAL-REACTIONS ; REACTION DYNAMICS ; CHEMISTRY ; QUANTUM ; ENERGY ; MODE ; REACTIVITY
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.
语种英语
WOS记录号WOS:000312170600003
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/138052
专题中国科学院大连化学物理研究所
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
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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.
APA Zhang, Zhaojun,Zhou, Yong,Zhang, Dong H.,Czako, Gabor,&Bowman, Joel M..(2012).Theoretical Study of the Validity of the Polanyi Rules for the Late-Barrier Cl + CHD3 Reaction.JOURNAL OF PHYSICAL CHEMISTRY LETTERS,3(23),3416-3419.
MLA Zhang, Zhaojun,et al."Theoretical Study of the Validity of the Polanyi Rules for the Late-Barrier Cl + CHD3 Reaction".JOURNAL OF PHYSICAL CHEMISTRY LETTERS 3.23(2012):3416-3419.
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