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题名: 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)
作者: Zhang, Pei-Yu1;  Lu, Rui-Feng1;  Zhang, Ai-Jie1;  Chu, Tian-Shu1;  Han, Ke-Li1
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2008-03-07
DOI: 10.1063/1.2884352
卷: 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
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.
关键词[WOS]: MOLECULAR-OXYGEN ;  GLOBAL FIT ;  SURFACES ;  SYSTEMS ;  SCATTERING ;  STATES ;  DIMER ;  BEAM
语种: 英语
WOS记录号: WOS:000253761600003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140875
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:
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).
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