Ab initio MRCI+Q Investigations of Spectroscopic Properties of Several Low-lying Electronic States of S2+ Cation

Bulletin of the Korean chemical society

Mingxing Jin¹  Xiaomei Zhang¹  Haifeng Xu¹  Tao Liu¹  Rui Li¹  Bing Yan¹  Zhen Zhai¹ 

关键词: Spectroscopic constants;    Core-valence correlation;    Relativistic correction;    Radiative lifetime;    S2+ cation;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 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 X2Πg, a4Πu, A2Πu, b4Σ− g, and B2Σ− g states of S2 + 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 A2Πu to X2Πg were evaluated. The radiative lifetime of A2Πu is calculated to be 887 ns, which is in good agreement with experimental value of 805 ± 10 ns.

【 授权许可】

Unknown