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学科主题物理化学
Quantum Dynamics Study on D+OD+ Reaction: Competition between Exchange and Abstraction Channels
Xu, Wen-wu; Zhang, Pei-yu; He, Guo-zhong; Zhang PY(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
2013-02-27
ISSN1674-0068
DOI10.1063/1674-0068/26/01/73-76
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
资助者1,1 ; 1,1 ; 1,1 ; 1,1
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
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.
语种英语
资助者1,1 ; 1,1 ; 1,1 ; 1,1
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WOS记录号WOS:000316093500012
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/119518
专题中国科学院大连化学物理研究所
通讯作者Zhang PY(张佩宇)
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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GB/T 7714
Xu, Wen-wu,Zhang, Pei-yu,He, Guo-zhong,et al. 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,&张佩宇.(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.
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