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学科主题: 物理化学
题名: Quantum Dynamics Study on D+OD+ Reaction: Competition between Exchange and Abstraction Channels
作者: Xu, Wen-wu1;  Zhang, Pei-yu1;  He, Guo-zhong1
通讯作者: 张佩宇
关键词: Time-dependent quantum wave packet method ;  Potential energy surface ;  D+OD+ reaction
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2013-02-27
DOI: 10.1063/1674-0068/26/01/73-76
卷: 26, 期:1, 页:73-76
收录类别: SCI
合作性质: 
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 待补充
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
资助者: 1,1
研究领域[WOS]: Physics
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.
关键词[WOS]: ION-MOLECULE REACTION ;  POTENTIAL-ENERGY SURFACE ;  ISOTOPIC VARIANTS D2 ;  WAVE-PACKET ;  TRAJECTORY CALCULATIONS ;  HD ;  SYSTEM ;  RANGE
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000316093500012
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/119518
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
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.
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