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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
KeywordCollision Transfer Energy Of o(D-1) With Co2 Portential Energy Surface Crossing Spin-orbital Coupling Transition Probability
Source PublicationCHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
2004-04-10
Volume25Issue:4Pages:689-692
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordEXCITED OXYGEN-ATOMS ; GEOMETRY OPTIMIZATION ; N-BUTANE ; CO2 ; O(1D) ; DEACTIVATION ; COLLISIONS ; IMOMM
AbstractThe 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.
Language英语
WOS IDWOS:000220774500025
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/138446
Collection中国科学院大连化学物理研究所
Affiliation1.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
Recommended Citation
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.
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