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题名: DFT study of nonlinear CS2 isomers in singlet and triplet states
作者: Cao, ZH;  Bu, YX;  Han, KL
关键词: CS2 ;  singlet state ;  triplet state ;  density functional theory (DFT)
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2004-08-01
卷: 17, 期:4, 页:415-420
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: The 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.
关键词[WOS]: CARBON-DISULFIDE ;  CYCLIC CS2 ;  AB-INITIO ;  SOLID AR ;  ABSORPTION
语种: 英语
WOS记录号: WOS:000223842300010
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139278
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.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:
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.
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