DFT study of nonlinear CS2 isomers in singlet and triplet states
文献类型：期刊论文
| 作者 | Cao, ZH; Bu, YX; Han, KL |
| 刊名 | chinese journal of chemical physics
 |
| 出版日期 | 2004-08-01 |
| 卷号 | 17期号:4页码:415-420 |
| 关键词 | CS2 singlet state triplet state density functional theory (DFT) |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000223842300010 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139278]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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