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Effects of reagent vibrational excitation on the state-to-state quantum dynamics of the OH plus CO -> H + CO2 reaction in six dimensions (J=0)
Wang, Chunrui; Liu, Shu; Zhang, Dong H.1
刊名CHEMICAL PHYSICS LETTERS
2012-06-01
DOI10.1016/j.cplett.2012.04.006
537页:16-20
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]INTEGRAL CROSS-SECTIONS ; CENTRIFUGAL SUDDEN APPROXIMATION ; POTENTIAL-ENERGY SURFACES ; REACTION PROBABILITIES ; WAVE-PACKET ; 6 DIMENSIONS ; OH+CO ; H+CO2 ; SCATTERING ; ACCURACY
英文摘要A six-dimensional state-to-state quantum dynamics study is carried out for the prototypical complex-formation OH + CO -> H + CO2 reaction from the ground and two vibrationally excited initial states on the Lakin-Troya-Schatz-Harding potential energy surface for the total angular momentum J = 0, using the multiple-step reactant-product decoupling method. With three heavy atoms and deep wells on the reaction path, the reaction represents a huge challenge for accurate quantum dynamics study. The effects of reagent vibrational excitation on product CO2 vibrational state distributions and product energy partition were investigated for reagents in the ground rotational state. It is found that the initial CO vibrational excitation essentially has the same effect on the product energy partition as the reagent translational excitation, while the initial OH excitation leads to slightly more internal energy in CO2. (C) 2012 Elsevier B.V. All rights reserved.
语种英语
WOS记录号WOS:000304247700004
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/143047
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
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Wang, Chunrui,Liu, Shu,Zhang, Dong H.. Effects of reagent vibrational excitation on the state-to-state quantum dynamics of the OH plus CO -> H + CO2 reaction in six dimensions (J=0)[J]. CHEMICAL PHYSICS LETTERS,2012,537:16-20.
APA Wang, Chunrui,Liu, Shu,&Zhang, Dong H..(2012).Effects of reagent vibrational excitation on the state-to-state quantum dynamics of the OH plus CO -> H + CO2 reaction in six dimensions (J=0).CHEMICAL PHYSICS LETTERS,537,16-20.
MLA Wang, Chunrui,et al."Effects of reagent vibrational excitation on the state-to-state quantum dynamics of the OH plus CO -> H + CO2 reaction in six dimensions (J=0)".CHEMICAL PHYSICS LETTERS 537(2012):16-20.
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