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题名: A full-dimensional time-dependent wave packet study of the H + CO2 -> OH plus CO reaction
作者: Sun, Peng1, 2, 3;  Chen, Jun4;  Liu, Shu1, 2;  Zhang, Dong H.1, 2
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2017-09-01
DOI: 10.1016/j.cplett.2017.02.083
卷: 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
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.
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
语种: 英语
WOS记录号: WOS:000405802200056
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/152034
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, 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

Recommended Citation:
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.
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