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DFT Study of Nonlinear CS2 Isomers in Singlet and Triplet States
Cao Zhaohua,Bu Yuxiang*,Han Keli
Author NameAffiliationE-mail
Cao Zhaohua Institute of Theoretical ChemistryShandong UniversityJinan 250100  
Bu Yuxiang* Institute of Theoretical ChemistryShandong UniversityJinan 250100State Key Laboratory of Molecular Reaction DynamicsDalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023 byx@sdu.edu.cn 
Han Keli State Key Laboratory of Molecular Reaction DynamicsDalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023  
Abstract:
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 1A1 and five triplet states(3A2、3B1 and 3B2)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 3B2
Key words:  CS2,Singlet state,Triplet state,Density functional theory(DFT)
FundProject:
非线形CS2 分子单重态和三重态的密度泛函理论
曹兆华,步宇翔*,韩克利
摘要:
应用密度泛函理论(DFT)的B3LYP和B3PW91两种方法,在6-311+G*和aug-cc-pVTZ基组水平上,分别优化了CS2可能存在的非线形单重态和三重态构型,在全局势能面上共发现3个单重态(电子态 1A1)和5个三重态(电子态分别为 3A2、3B2和 3B2)的非线形CS2异构体,正则振动频率分析证明所得到构型均是位能面上的极小.计算所得CS2异构体的相对能量顺序为4t 3B2<a1A1<1t3A2<3t3B1<5t3B2<2t3B1<b1A1<c1A1. 成键分析表明,这些异构体的结构参数和振
关键词:  CS2  单重态  三重态  密度泛函理论
DOI:10.1088/1674-0068/17/4/415-420
分类号: