Ab initio MRCI+Q investigations of spectroscopic properties of several low-lying electronic states of 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, b 4Σ-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 X 2Πg were evaluated. The radiative lifetime of A 2Πu is calculated to be 887 ns, which is in good agreement with experimental value of 805 ± 10 ns.