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DFT study of nonlinear CS2 isomers in singlet and triplet states
Cao, ZH; Bu, YX; Han, KL
KeywordCs2 Singlet State Triplet State Density Functional Theory (Dft)
Source PublicationCHINESE JOURNAL OF CHEMICAL PHYSICS
2004-08-01
Volume17Issue:4Pages:415-420
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordCARBON-DISULFIDE ; CYCLIC CS2 ; AB-INITIO ; SOLID AR ; ABSORPTION
AbstractThe geometrical optimizations on nonlinear CS2 in the singlet and triplet states have been made using two Density Function Theory (DFT) methods (B3LYP and B3PW91) with 6-311 + G* and aug-cc-pVTZ basis sets. Three Singlet states (1)A(1) and five triplet states ((3)A(2) B-3(1) and B-3(2)) have been found, and the frequency analysis confirms that there are no image frequencies for these states, indicating that they are geniune minima at the potential energy surface. At their respective equilibrium geometries, the lowest-lying electronic states are predicted to have an energy ordering by 4t B-3(2) < a (1)A(1) < 1t (3)A(2) <3 t B-3(1) <5t B-3(2) <2t B-3(1) < b (1)A(1) < c (1)A(1) through analysis of orbit interaction, the structural parameters and vibration frequencies of the isomers are connected closely with the differences of both occupations of HOMO-LUMO and the modes of coupling in different conformations.
Language英语
WOS IDWOS:000223842300010
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/139278
Collection中国科学院大连化学物理研究所
Affiliation1.Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Cao, ZH,Bu, YX,Han, KL. DFT study of nonlinear CS2 isomers in singlet and triplet states[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2004,17(4):415-420.
APA Cao, ZH,Bu, YX,&Han, KL.(2004).DFT study of nonlinear CS2 isomers in singlet and triplet states.CHINESE JOURNAL OF CHEMICAL PHYSICS,17(4),415-420.
MLA Cao, ZH,et al."DFT study of nonlinear CS2 isomers in singlet and triplet states".CHINESE JOURNAL OF CHEMICAL PHYSICS 17.4(2004):415-420.
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