The Electronic Structure of Inorganic Benzenes: Valence Bond and Ring-Current Descriptions
β Scribed by Engelberts, Jeroen J.; Havenith, Remco W. A.; van Lenthe, Joop H.; Jenneskens, Leonardus W.; Fowler, Patrick W.
- Book ID
- 125494756
- Publisher
- American Chemical Society
- Year
- 2005
- Tongue
- English
- Weight
- 259 KB
- Volume
- 44
- Category
- Article
- ISSN
- 0020-1669
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The ground state of benzocyclobutadiene, a bicyclic molecule with 8rr electrons containing a benzene and a cyclobutadiene ring, is studied by means of modern valence bond (VB) theory in its spin-coupled (SC) form and the complete-active-space self-consistent field (CAS SCF) approach. The CAS SCF wav
## Abstract A modification of the overlap approximation for triplet pair correlation energies is presented. The modification allows the use of either the canonical absolute overlap or the minimum absolute overlap. When applied to the __b__ ^3^β state of H~2~, this approximation reproduces the obser