Valence-bond calculation of the electronic structure of benzene
β Scribed by Norbeck, J. M.; Gallup, G. A.
- Book ID
- 126803414
- Publisher
- American Chemical Society
- Year
- 1974
- Tongue
- English
- Weight
- 1006 KB
- Volume
- 96
- Category
- Article
- ISSN
- 0002-7863
No coin nor oath required. For personal study only.
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The method of pseudopotentials is re-esamined using the brn and McWeeny formulation, and used in valenceelectron-only (VEO) alculationt on the molecules formaldehyde and sodium chloride. The valence electron distribution snd energy levels ~2 in good apccment with those obtained from more complete ca
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