Abstract
Using a 4-31G basis set with polarization functions, the geometries of gauche, cis-, and trans-HSSH were optimized. The gauche geometry agrees well with the experimental values. Calculated rotational barriers are 23.2 (29) kJ/mol for trans, and 33.6 (42) kJ/mol for cis-HSSH. Both values are slightly below the empirical estimates, given in parentheses.
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