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Barrier to internal rotation in hydrogen persulfide

✍ Scribed by F. Grein

Publisher: Elsevier Science
Year: 1985
Tongue: English
Weight: 290 KB
Volume: 116
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(85)80177-9

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✦ Synopsis

Using a 4-31G Oasis 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 bamers are 23.2 (29) kJ/mol [or trans. and 33.6 (42) kJ/mol for cis-HSSH. Both values are slightly below the em@-ical estimates, given in parentheses.

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