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Full six-dimensional nonadiabatic quantum dynamics calculation for the energy pooling reaction O-2(a(1)Delta)+O-2(a(1)Delta)-> O-2(b(1)Sigma)+O-2(X-3 Sigma)
Zhang, Pei-Yu; Lu, Rui-Feng; Zhang, Ai-Jie; Chu, Tian-Shu; Han, Ke-Li
刊名JOURNAL OF CHEMICAL PHYSICS
2008-03-07
DOI10.1063/1.2884352
128期:9
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Physics, Atomic, Molecular & Chemical
研究领域[WOS]Physics
关键词[WOS]MOLECULAR-OXYGEN ; GLOBAL FIT ; SURFACES ; SYSTEMS ; SCATTERING ; STATES ; DIMER ; BEAM
英文摘要Six new potential energy surfaces of four singlet states and two triplet states for the title oxygen molecule reaction along with the spin-orbit coupling among them have been constructed from the complete active space second-order perturbation theory with a 6-311+G(d) basis. Accurate integral cross sections are calculated with a full six-dimensional nonadiabatic time-dependent quantum wave packet method. The thermal rate constant based on the integral cross sections agrees well with the result of the experimental measurements, and the intersystem crossing effects are also discussed in this electronic energy-transfer process. (c) 2008 American Institute of Physics.
语种英语
WOS记录号WOS:000253761600003
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被引频次:13[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140875
专题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
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Zhang, Pei-Yu,Lu, Rui-Feng,Zhang, Ai-Jie,et al. Full six-dimensional nonadiabatic quantum dynamics calculation for the energy pooling reaction O-2(a(1)Delta)+O-2(a(1)Delta)-> O-2(b(1)Sigma)+O-2(X-3 Sigma)[J]. JOURNAL OF CHEMICAL PHYSICS,2008,128(9).
APA Zhang, Pei-Yu,Lu, Rui-Feng,Zhang, Ai-Jie,Chu, Tian-Shu,&Han, Ke-Li.(2008).Full six-dimensional nonadiabatic quantum dynamics calculation for the energy pooling reaction O-2(a(1)Delta)+O-2(a(1)Delta)-> O-2(b(1)Sigma)+O-2(X-3 Sigma).JOURNAL OF CHEMICAL PHYSICS,128(9).
MLA Zhang, Pei-Yu,et al."Full six-dimensional nonadiabatic quantum dynamics calculation for the energy pooling reaction O-2(a(1)Delta)+O-2(a(1)Delta)-> O-2(b(1)Sigma)+O-2(X-3 Sigma)".JOURNAL OF CHEMICAL PHYSICS 128.9(2008).
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