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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 35, Number 5
BKCSDE 35(5)
May 20, 2014 

 
Title
Ab initio MRCI+Q Investigations of Spectroscopic Properties of Several Low-lying Electronic States of S2+ Cation
Author
Rui Li, Zhen Zhai, Xiaomei Zhang, Tao Liu, Mingxing Jin, Haifeng Xu, Bing Yan*
Keywords
Spectroscopic constants, Core-valence correlation, Relativistic correction, Radiative lifetime, S2+ cation
Abstract
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.
Page
1397 - 1402
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