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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
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY LETTERS
2012-12-06
DOI10.1021/jz301649w
Volume3Issue:23Pages:3416-3419
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
WOS KeywordBOND-SELECTED REACTION ; CHLORINE-ATOM ; BIMOLECULAR REACTIONS ; CHEMICAL-REACTIONS ; REACTION DYNAMICS ; CHEMISTRY ; QUANTUM ; ENERGY ; MODE ; REACTIVITY
AbstractThe 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.
Language英语
WOS IDWOS:000312170600003
Citation statistics
Cited Times:72[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/138052
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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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