Quantum dynamics study on the exchange H + OH+ reaction
文献类型：期刊论文
| 作者 | Xu, Wenwu; Li, Wenliang; Zhang, Peiyu |
| 刊名 | computational and theoretical chemistry
 |
| 出版日期 | 2013-05-15 |
| 卷号 | 1012页码:1-7 |
| 关键词 | Quantum Dynamics Wavepacket Potential Surface CS |
| ISSN号 | 2210-271x |
| 产权排序 | 待补充 |
| 通讯作者 | 张佩宇 |
| 合作状况 | 英 |
| 英文摘要 | the time-dependent wave packet quantum method under centrifugal sudden (cs) approximation has been employed to investigate the dynamics of the exchange reaction h + oh+ based on an accurate potential energy surface [martinez et al., j. chem. phys. 120 (2004) 4705]. the reaction probability dependence with collision energy, the weighed partial wave contributions to the integral cross sections, and the integral cross sections of the exchange reaction h + oh+ in the collision energy range of 0.0-1.0 ev with reactant oh+ in the rotational state j(i) = 0 and vibrational states v(i) = 0-4 are calculated. the calculated time evolution of cs probability density distribution in logarithmic scales at total angular momentum j = 0 clearly indicates that the convex structure in the reaction path of the exchange h + oh+ reaction has significant influence on the dynamics of title reaction. (c) 2013 elsevier b.v. all rights reserved. |
| WOS标题词 | science & technology ; physical sciences |
| 学科主题 | 物理化学 |
| 类目[WOS] | chemistry, physical |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | ion-molecule reaction ; potential-energy surface ; isotopic variants d2 ; wave-packet ; trajectory calculations ; system ; states ; range |
| 收录类别 | SCI |
| 资助信息 | 1，1 |
| 原文出处 | 7 |
| 语种 | 英语 |
| WOS记录号 | WOS:000318467600001 |
| 公开日期 | 2014-09-11 |
| 源URL | [http://159.226.238.44/handle/321008/119539]  |
| 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 | Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xu, Wenwu,Li, Wenliang,Zhang, Peiyu. Quantum dynamics study on the exchange H + OH+ reaction[J]. computational and theoretical chemistry,2013,1012:1-7. |
| APA | Xu, Wenwu,Li, Wenliang,&Zhang, Peiyu.(2013).Quantum dynamics study on the exchange H + OH+ reaction.computational and theoretical chemistry,1012,1-7. |
| MLA | Xu, Wenwu,et al."Quantum dynamics study on the exchange H + OH+ reaction".computational and theoretical chemistry 1012(2013):1-7. |
入库方式： OAI收割
来源：大连化学物理研究所
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