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题名: Theoretical study of the mechanism for spin-forbidden quenching process O(D-1)+CO2((1)Sigma(+)(g))-> O(P-3)+CO2((1)Sigma(+)(g))
作者: Yang, GH;  Yao, L;  Zhang, X;  Meng, QT;  Han, KL
关键词: spin-orbit coupling ;  transition state ;  nonadiabatic process ;  energy transfer
刊名: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
发表日期: 2005-10-15
DOI: 10.1002/qua.20672
卷: 105, 期:2, 页:154-159
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Mathematics, Interdisciplinary Applications ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Mathematics ;  Physics
英文摘要: The mechanism of the spin-forbidden quenching process O(D-1) + CO2((1)Sigma(g)(+)) -> O(P-3)+CO2((1)Sigma(g)(+)) was investigated by ab initio quantum chemistry methods. The calculations showed the singlet potential surface [O(D-1)+CO2] is attractive where a strongly bound intermediate complex CO3 is formed in the potential basin without a transition state, whereas the complex CO3 that is formed on the triplet surface [O(P-3)+CO3] must overcome a barrier. The complex channel was documented by searching minimum energy intersection points in the region of the bound complex CO3 and calculating spin-orbit coupling at the point. A direct channel was proposed by a study of cross point of singlet and triplet PESs with different collision angles and calculations of spin-orbit coupling at those cross points in a nonbound region of the [O(D-1)+CO3] system. The mechanism of the energy transfer is discussed on the basis of the theoretical results. (c) 2005 Wiley Periodicals, Inc.
关键词[WOS]: EXCITED OXYGEN-ATOMS ;  LOWEST ENERGY POINT ;  AB-INITIO MO ;  GEOMETRY OPTIMIZATION ;  INFRARED SPECTRUM ;  CARBON TRIOXIDE ;  N-BUTANE ;  CO3 ;  COLLISIONS ;  O(D-1)
语种: 英语
WOS记录号: WOS:000232232200007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139721
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:
Yang, GH,Yao, L,Zhang, X,et al. Theoretical study of the mechanism for spin-forbidden quenching process O(D-1)+CO2((1)Sigma(+)(g))-> O(P-3)+CO2((1)Sigma(+)(g))[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2005,105(2):154-159.
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