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DFT study of nonlinear CS2 isomers in singlet and triplet states
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
2004-08-01
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
关键词[WOS]CARBON-DISULFIDE ; CYCLIC CS2 ; AB-INITIO ; SOLID AR ; ABSORPTION
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.
语种英语
WOS记录号WOS:000223842300010
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被引频次:3[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139278
专题中国科学院大连化学物理研究所
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
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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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