Origin of Rotational Barriers. I. Many-Electron Molecular Orbital Wavefunctions for Ethane, Methyl Alcohol, and Hydrogen Peroxide
An investigation into the origin of rotation barriers has been carried out with the aid of LC(Hartree—Fock) AO MO SCF calculations on CH3CH3, CH3OH, and H2O2. The general shape and magnitudes of the barriers are reasonably well represented by the wavefunctions and one may conclude that the origin of...
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| Veröffentlicht in: | The Journal of chemical physics 1967-03, Vol.46 (6), p.2261-2275 |
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| Hauptverfasser: | , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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