Quantum Dynamics Study on D+OD+ Reaction: Competition between Exchange and Abstraction Channels
文献类型：期刊论文
| 作者 | Xu, Wen-wu; Zhang, Pei-yu; He, Guo-zhong |
| 刊名 | chinese journal of chemical physics
 |
| 出版日期 | 2013-02-27 |
| 卷号 | 26期号:1页码:73-76 |
| 关键词 | Time-dependent quantum wave packet method Potential energy surface D+OD+ reaction |
| ISSN号 | 1674-0068 |
| 产权排序 | 待补充 |
| 通讯作者 | 张佩宇 |
| 合作状况 | 英 |
| 英文摘要 | quantum dynamics for the d+od+ reaction at the collision energy range of 0.0-1.0 ev was studied on an accurate ab initio potential energy surface. both of the endothermic abstraction (d+od+-->o++d-2) and thermoneutral exchange (d+od+-->d+od+) channels were investigated from the same set of time-dependent quantum wave packets method under centrifugal sudden approximation. the reaction probability dependence with collision energy, the integral cross sections, and the thermal rate constant of the both channels are calculated. it is found that there is a convex structure in the reaction path of the exchange reaction. the calculated time evolution of the wave packet distribution at j=0 clearly indicates that the convex structure significantly influences the dynamics of the exchange and abstraction channels of title reaction. |
| WOS标题词 | science & technology ; physical sciences |
| 学科主题 | 物理化学 |
| 类目[WOS] | physics, atomic, molecular & chemical |
| 研究领域[WOS] | physics |
| 关键词[WOS] | ion-molecule reaction ; potential-energy surface ; isotopic variants d2 ; wave-packet ; trajectory calculations ; hd ; system ; range |
| 收录类别 | SCI |
| 资助信息 | 1，1 |
| 原文出处 | 76 |
| 语种 | 英语 |
| WOS记录号 | WOS:000316093500012 |
| 公开日期 | 2014-09-11 |
| 源URL | [http://159.226.238.44/handle/321008/119518]  |
| 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, Wen-wu,Zhang, Pei-yu,He, Guo-zhong. Quantum Dynamics Study on D+OD+ Reaction: Competition between Exchange and Abstraction Channels[J]. chinese journal of chemical physics,2013,26(1):73-76. |
| APA | Xu, Wen-wu,Zhang, Pei-yu,&He, Guo-zhong.(2013).Quantum Dynamics Study on D+OD+ Reaction: Competition between Exchange and Abstraction Channels.chinese journal of chemical physics,26(1),73-76. |
| MLA | Xu, Wen-wu,et al."Quantum Dynamics Study on D+OD+ Reaction: Competition between Exchange and Abstraction Channels".chinese journal of chemical physics 26.1(2013):73-76. |
入库方式： OAI收割
来源：大连化学物理研究所
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