The barrier to internal rotation in Si2H6
β Scribed by Alan Hinchliffe
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 323 KB
- Volume
- 48
- Category
- Article
- ISSN
- 0022-2860
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π SIMILAR VOLUMES
All electrons SCF-LCAO-MO computation for the barrier to internal rotation in allene is presented. The basis functions are contracted Gaussian orbitals. Theoretical results are discussed and related to available experimental data. In this work we report an all electron computation of the potential b
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