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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
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2008-03-07
DOI10.1063/1.2884352
Volume128Issue:9
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordMOLECULAR-OXYGEN ; GLOBAL FIT ; SURFACES ; SYSTEMS ; SCATTERING ; STATES ; DIMER ; BEAM
AbstractSix 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.
Language英语
WOS IDWOS:000253761600003
Citation statistics
Cited Times:13[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/140875
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
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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