Preliminary Results of a Self-Consistent-Field Study of the Benzene Molecule
- 1 November 1965
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 43 (9) , 3287-3290
- https://doi.org/10.1063/1.1697302
Abstract
Self‐consistent‐field calculations, using small sets of Gaussian expansion functions, have been performed for the benzene molecule. All 42 electrons were considered explicitly. Some interspersion of sigma and pi levels has been found. Computed ionization potentials and electronic transition energies are given.Keywords
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