Ab initio CI study of the optical rotatory strengths of HSSH

The optical rotatory strengths for the four lower-lying electronic transitions of dihydrogen disulfide (HSSH) have been studied by a large ab initio multi-reference CI (MR CI) calculation. The dependence of the optical property on the rotation with respect to the twofold axis of symmetry has been ex...

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Bibliographic Details
Published in:Chemical physics letters 1991-08, Vol.182 (5), p.519-523
Main Authors: Ha, Tae-Kyu, Cencek, W.
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Electron correlation calculations for atoms and molecules
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
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Summary:The optical rotatory strengths for the four lower-lying electronic transitions of dihydrogen disulfide (HSSH) have been studied by a large ab initio multi-reference CI (MR CI) calculation. The dependence of the optical property on the rotation with respect to the twofold axis of symmetry has been examined. For the two lowest-lying transitions, the empirical C2-rule and the “quadrant rule” may be confirmed. However, for dihedral angles near 90°, a significant net contribution of rotatory strengths is calculated, whereas the two excited states are nearly degenerate.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(91)90117-R