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Ab initio CI study of the optical rotatory strengths of HSSH

โœ Scribed by Tae-Kyu Ha; W. Cencek

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
382 KB
Volume
182
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

The optical rotatory strengths for the four lower-lying electronic transitions of dihydrogen disuhide (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 C:-rule and the "quadrant rule" may be confirmed. However, for dihedral angles near 90ยฐ. a significant net contribution of rotatory strengths is calculated, whereas the two excited states are nearly degenerate.

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