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Ab initio MRCI+Q Investigations of Spectroscopic Properties of Several Low-lying Electronic States of S2+ Cation
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  • Ab initio MRCI+Q Investigations of Spectroscopic Properties of Several Low-lying Electronic States of S2+ Cation
  • Ab initio MRCI+Q Investigations of Spectroscopic Properties of Several Low-lying Electronic States of S2+ Cation
저자명
Li. Rui,Zhai. Zhen,Zhang. Xiaomei,Liu. Tao,Jin. Mingxing,Xu. Haifeng,Yan. Bing
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2014년|35권 5호|pp.1397-1402 (6 pages)
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대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

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 $X^2prod_g$, $a^4prod_u$, $A^2prod_u$, $b^4sum_{g}^{-}$, and $B^2sum_{g}^{-}$ 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 $A^2prod_u$ to $X^2prod_g$ were evaluated. The radiative lifetime of $A^2prod_u$ is calculated to be 887 ns, which is in good agreement with experimental value of $805{pm}10$ ns.