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Theoretical determination of the barriers to internal rotation in hydrogen peroxide

✍ Scribed by Dunning, Thom H.; Winter, Nicholas W.


Book ID
118271012
Publisher
American Institute of Physics
Year
1975
Tongue
English
Weight
903 KB
Volume
63
Category
Article
ISSN
0021-9606

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πŸ“œ SIMILAR VOLUMES


Barrier to internal rotation in hydrogen
✍ F. Grein πŸ“‚ Article πŸ“… 1985 πŸ› Elsevier Science 🌐 English βš– 290 KB

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