Extensive theoretical study on the low-lying electronic states of silicon monofluoride cation including spin-orbit coupling
文献类型：期刊论文
| 作者 | Liu, Kun1,2; Bian, Wensheng1 |
| 刊名 | journal of computational chemistry
 |
| 出版日期 | 2008-01-30 |
| 卷号 | 29期号:2页码:256-265 |
| 关键词 | excited states spin-orbit coupling predissociation spectroscopic constants curve crossings |
| 英文摘要 | ab initio calculations on the low-lying electronic states of sif+ are performed using the internally contracted multireference configuration interaction method with the davidson correction and entirely uncontracted aug-cc-pv5z basis set. the effects of spin-orbit coupling are accounted for by the state interaction approach with the full breit-pauli hamiltonian. the entire 23 omega states generated from the 12 valence lambda-s states, which correlate with the first dissociation channel are studied for the first time. good agreement is found between the calculated results and the available experimental data. the spin-orbit coupling effects on the potential energy curves and spectroscopic properties are studied. various curve crossings are revealed, which could lead to the predissociation of the a(3)pi, a(1)pi, and (2)(3)sigma(+) states and the predissociation pathways are analyzed based upon the calculated spin-orbit matrix elements. the calculated ionization potentials of the ground-state sif to a few states of sif+ are in good agreement with the available experimental measurements. moreover, the transition dipole moments of the dipole-allowed transitions and the transition properties for the a(3)pi(0+)-x-1 sigma(+)(0+) and b-3 pi(1)-x-1 sigma(+)(0+) transitions are predicted, including the franck-condon factors and the radiative lifetimes. (c) 2007 wiley periodicals, inc. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | multireference configuration-interaction ; correlated molecular calculations ; potential-energy curves ; gaussian-basis sets ; spectroscopic properties ; wave-functions ; sif+ ; ionization ; xef2 ; thermochemistry |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000252373800012 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/141148]  |
| 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.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Kun,Bian, Wensheng. Extensive theoretical study on the low-lying electronic states of silicon monofluoride cation including spin-orbit coupling[J]. journal of computational chemistry,2008,29(2):256-265. |
| APA | Liu, Kun,&Bian, Wensheng.(2008).Extensive theoretical study on the low-lying electronic states of silicon monofluoride cation including spin-orbit coupling.journal of computational chemistry,29(2),256-265. |
| MLA | Liu, Kun,et al."Extensive theoretical study on the low-lying electronic states of silicon monofluoride cation including spin-orbit coupling".journal of computational chemistry 29.2(2008):256-265. |
入库方式： OAI收割
来源：大连化学物理研究所
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