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Theoretical study of the mechanism for spin-forbidden quenching process O(D-1)+CO2((1)Sigma(+)(g))-> O(P-3)+CO2((1)Sigma(+)(g))
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
2005-10-15
DOI10.1002/qua.20672
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
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)
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.
语种英语
WOS记录号WOS:000232232200007
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被引频次:1[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/321008/139721
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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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.
APA Yang, GH,Yao, L,Zhang, X,Meng, QT,&Han, KL.(2005).Theoretical study of the mechanism for spin-forbidden quenching process O(D-1)+CO2((1)Sigma(+)(g))-> O(P-3)+CO2((1)Sigma(+)(g)).INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,105(2),154-159.
MLA Yang, GH,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))".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 105.2(2005):154-159.
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