Ab initio MRCI plus Q Investigations of Spectroscopic Properties of Several Low-lying Electronic States of S-2(+) Cation
文献类型：期刊论文
| 作者 | Li, R ; Zha, Z ; Zhang, XM ; Liu, T ; Jin, MX ; Xu, HF ; Yan, B |
| 刊名 | BULLETIN OF THE KOREAN CHEMICAL SOCIETY
 |
| 出版日期 | 2014 |
| 卷号 | 35期号:5页码:1397 |
| 关键词 | Spectroscopic constants Core-valence correlation Relativistic correction Radiative lifetime S-2(+) cation |
| ISSN号 | 0253-2964 |
| 通讯作者 | Yan, B (reprint author), Jilin Univ, Inst Atom & Mol Phys, Changchun 130012, Peoples R China. |
| 中文摘要 | The complete active space self-consist field method followed by the internally contracted multireference configuration interaction method has been used to compute the potential energy curves of X-2 Pi(g), a(4)Pi(u), A(2)Pi(u), b(4)Sigma(-)(g), and B-2 Sigma(-)(g) states of S-2(+) cation with large correlation-consistent basis sets. Utilizing the potential energy curves computed with different basis sets, the spectroscopic parameters of these states were evaluated. Finally, the transition dipole moment and the Franck-Condon factors of the transition from A(2)Pi(u) to X-2 Pi(g) were evaluated. The radiative lifetime of A(2)Pi(u) is calculated to be 887 ns, which is in good agreement with experimental value of 805 +/- 10 ns. |
| 资助信息 | Korean Chemical Society |
| 语种 | 英语 |
| 公开日期 | 2015-04-14 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/58940]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Li, R,Zha, Z,Zhang, XM,et al. Ab initio MRCI plus Q Investigations of Spectroscopic Properties of Several Low-lying Electronic States of S-2(+) Cation[J]. BULLETIN OF THE KOREAN CHEMICAL SOCIETY,2014,35(5):1397. |
| APA | Li, R.,Zha, Z.,Zhang, XM.,Liu, T.,Jin, MX.,...&Yan, B.(2014).Ab initio MRCI plus Q Investigations of Spectroscopic Properties of Several Low-lying Electronic States of S-2(+) Cation.BULLETIN OF THE KOREAN CHEMICAL SOCIETY,35(5),1397. |
| MLA | Li, R,et al."Ab initio MRCI plus Q Investigations of Spectroscopic Properties of Several Low-lying Electronic States of S-2(+) Cation".BULLETIN OF THE KOREAN CHEMICAL SOCIETY 35.5(2014):1397. |
入库方式： OAI收割
来源：物理研究所
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