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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
Source PublicationCHEMICAL PHYSICS LETTERS
2017-09-01
DOI10.1016/j.cplett.2017.02.083
Volume683Pages:352-356
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordPOTENTIAL-ENERGY SURFACE ; TO-STATE QUANTUM ; OH PLUS CO ; PHOTOINITIATED REACTIONS ; CO2HI COMPLEXES ; H+CO2 REACTION ; DYNAMICS ; DISTRIBUTIONS ; EXCITATION ; OH+CO
AbstractA 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.
Language英语
WOS IDWOS:000405802200056
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/152034
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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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