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A full-dimensional time-dependent wave packet study of the H + CO2 -> OH plus CO reaction
Sun, Peng1,2,3; Chen, Jun4; Liu, Shu1,2; Zhang, Dong H.1,2
刊名CHEMICAL PHYSICS LETTERS
2017-09-01
DOI10.1016/j.cplett.2017.02.083
683页:352-356
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Physics
关键词[WOS]POTENTIAL-ENERGY SURFACE ; TO-STATE QUANTUM ; OH PLUS CO ; PHOTOINITIATED REACTIONS ; CO2HI COMPLEXES ; H+CO2 REACTION ; DYNAMICS ; DISTRIBUTIONS ; EXCITATION ; OH+CO
英文摘要A full dimensional quantum dynamics calculation has been carried out to study the prototypical complex forming H + CO2 -> OH + CO reaction. The total reaction probability is converged with a propagation time much shorter than the reverse reaction, and only exhibits very small oscillatory structures, indicating the reaction proceeds mainly through a direct mechanism. The strong Fermi resonance between the (020) and (100) vibrationally excited states makes it hard to define their efficacy for reactivity, although it is conceivable that the bending excitation is much more effective than the symmetric excitation according to the geometry of the transition state in the entrance channel. (C) 2017 Elsevier B.V. All rights reserved.
语种英语
WOS记录号WOS:000405802200056
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被引频次:3[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/152034
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret Computat Chem, Dalian 116023, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
4.Xiamen Univ, Xiamen 361005, Peoples R China
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Sun, Peng,Chen, Jun,Liu, Shu,et al. A full-dimensional time-dependent wave packet study of the H + CO2 -> OH plus CO reaction[J]. CHEMICAL PHYSICS LETTERS,2017,683:352-356.
APA Sun, Peng,Chen, Jun,Liu, Shu,&Zhang, Dong H..(2017).A full-dimensional time-dependent wave packet study of the H + CO2 -> OH plus CO reaction.CHEMICAL PHYSICS LETTERS,683,352-356.
MLA Sun, Peng,et al."A full-dimensional time-dependent wave packet study of the H + CO2 -> OH plus CO reaction".CHEMICAL PHYSICS LETTERS 683(2017):352-356.
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