Hartree—Fock calculation of the barrier to internal rotation in hydrogen peroxide
✍ Scribed by T.H. Dunning Jr.; N.W. Winter
- Publisher
- Elsevier Science
- Year
- 1971
- Tongue
- English
- Weight
- 266 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0009-2614
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📜 SIMILAR VOLUMES
The electric field gradient tensor at the hydrogen nucleus in water has been calcuhted in an SCF calculation with local nesr-Hartree-Fock qutity using asymmetric b&s sets. The results are in excellent agreement with results obtained by Davidson and Feller with a basis set of uniform near-Hartree-Foc
Sasis sets. Minimum basis set calculations predict the barrier in ethyl fluoride to be 0.5 kcd/mole smaller than the ethzne barrier. Extended basjs set cdcufations give barriers of 3.4 and 3.3 kcal/mole for ethyl fluoride and ethane. These results are in better ;igrecment with the espcrimcntal value