Theoretical studies on the intermediate complex mechanism of the energy transfer reaction of O(D-1)+CO2((1)Sigma(+)(g))-> O(P-3)+CO2((1)Sigma(+)(g))

	Theoretical studies on the intermediate complex mechanism of the energy transfer reaction of O(D-1)+CO2((1)Sigma(+)(g))-> O(P-3)+CO2((1)Sigma(+)(g))
	Yang, GH ; Zhang, X ; Meng, QT ; Han, KL ; Sun, CC
刊名	chemical journal of chinese universities-chinese
	2004-04-10
卷号	25 期号:4 页码:689-692
关键词	collision transfer energy of O(D-1) with CO2 portential energy surface crossing spin-orbital coupling transition probability
英文摘要	the reaction mechanism of spin-forbidden energy transfer reaction o(d-1) + co2 ((1)sigma(g)(+)) --> o (p-3) + co2 ((1)sigma(g)(+)) was investigated by ab initio quantum chemistry methods. the cdnical intersection of the two surfaces of co3 intermediate complex with multipl-spin electronic states was searched by using casscf(6,8) /6-311g* method. the intermediate complex channel are supported by the calculations of spinorbit coupling and transition probability.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, multidisciplinary
研究领域[WOS]	chemistry
关键词[WOS]	excited oxygen-atoms ; geometry optimization ; n-butane ; co2 ; o(1d) ; deactivation ; collisions ; imomm
收录类别	SCI
语种	英语
WOS记录号	WOS:000220774500025
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/138446]
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	1.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat Chem, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China
推荐引用方式 GB/T 7714	Yang, GH,Zhang, X,Meng, QT,et al. Theoretical studies on the intermediate complex mechanism of the energy transfer reaction of O(D-1)+CO2((1)Sigma(+)(g))-> O(P-3)+CO2((1)Sigma(+)(g))[J]. chemical journal of chinese universities-chinese,2004,25(4):689-692.
APA	Yang, GH,Zhang, X,Meng, QT,Han, KL,&Sun, CC.(2004).Theoretical studies on the intermediate complex mechanism of the energy transfer reaction of O(D-1)+CO2((1)Sigma(+)(g))-> O(P-3)+CO2((1)Sigma(+)(g)).chemical journal of chinese universities-chinese,25(4),689-692.
MLA	Yang, GH,et al."Theoretical studies on the intermediate complex mechanism of the energy transfer reaction of O(D-1)+CO2((1)Sigma(+)(g))-> O(P-3)+CO2((1)Sigma(+)(g))".chemical journal of chinese universities-chinese 25.4(2004):689-692.