DICP OpenIR
Subject Area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)
KeywordTime-dependent Quantum Wave Packet Method Potential Energy Surface d+od+ Reaction
Source PublicationCHINESE JOURNAL OF CHEMICAL PHYSICS
2013-02-27
ISSN1674-0068
DOI10.1063/1674-0068/26/01/73-76
Volume26Issue:1Pages:73-76
Indexed BySCI
Cooperation Status
SubtypeArticle
Department11
Funding Project1101
Contribution Rank待补充
WOS HeadingsScience & Technology ; Physical Sciences
Funding Organization1,1 ; 1,1 ; 1,1 ; 1,1
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordION-MOLECULE REACTION ; POTENTIAL-ENERGY SURFACE ; ISOTOPIC VARIANTS D2 ; WAVE-PACKET ; TRAJECTORY CALCULATIONS ; HD ; SYSTEM ; RANGE
AbstractQuantum 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.
Language英语
Funding Organization1,1 ; 1,1 ; 1,1 ; 1,1
URL查看原文
WOS IDWOS:000316093500012
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/119518
Collection中国科学院大连化学物理研究所
Corresponding AuthorZhang PY(张佩宇)
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
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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