Theoretical study of the mechanism for spin-forbidden quenching process O(D-1)+CO2((1)Sigma(+)(g))-> O(P-3)+CO2((1)Sigma(+)(g))

	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
刊名	international journal of quantum chemistry
	2005-10-15
卷号	105 期号:2 页码:154-159
关键词	spin-orbit coupling transition state nonadiabatic process energy transfer
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.
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)
收录类别	SCI
语种	英语
WOS记录号	WOS:000232232200007
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/139721]
专题	大连化学物理研究所_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
推荐引用方式 GB/T 7714	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.