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- Title
Ab initio MRCI+Q Investigations of Spectroscopic Properties of Several Low-lying Electronic States of S<sub>2</sub><sup>+</sup> Cation.
- Authors
Rui Li; Zhen Zhai; Xiaomei Zhang; Tao Liu; Mingxing Jin; Haifeng Xu; Bing Yan
- 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.
- Subjects
SELF-consistent field theory; POTENTIAL energy; SPECTRUM analysis; DIPOLE moments; FRANCK-Condon principle
- Publication
Bulletin of the Korean Chemical Society, 2014, Vol 35, Issue 5, p1397
- ISSN
0253-2964
- Publication type
Article
- DOI
10.5012/bkcs.2014.35.5.1397