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)
文献类型：期刊论文
| 作者 | Wang, Chunrui; Liu, Shu; Zhang, Dong H.1 |
| 刊名 | chemical physics letters
 |
| 出版日期 | 2012-06-01 |
| 卷号 | 537页码:16-20 |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000304247700004 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/143047]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 GB/T 7714 | 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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