A method calculating bond valences in crystals
β Scribed by O'Keeffe, M.
- Book ID
- 114513315
- Publisher
- International Union of Crystallography
- Year
- 1990
- Tongue
- English
- Weight
- 582 KB
- Volume
- 46
- Category
- Article
- ISSN
- 0108-7673
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π SIMILAR VOLUMES
A diagrammatic valence bond method based on Rumer-Pauling rules for configuration interaction calculations is described. The advantages of this method are that it is simple and flexible and is expected to be computationally efficient as the basis functions can be coded as increasing integers. Evalua
## Abstract The energy of the Οβelectron system in benzene has been obtained by means of valence bond calculations using orthogonal and nonorthogonal basis orbitals at different levels of configuration interaction, which shows the influence of the orthogonalization procedures.