Electronic Interaction in the Free-Electron Network Model for Conjugated Systems. I. Theory
- 1 July 1956
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 25 (1), 1-13
- https://doi.org/10.1063/1.1742798
Abstract
The free-electron network model for conjugated systems is extended to include electronic interaction. The free-electron wave functions are considered as molecular orbitals arising from an average one-electron potential, and a configuration interaction treatment with these MO's is developed. The integrals occurring in this procedure, in particular the electron interaction integrals, are analyzed and a convenient method for their computation in the FE model is suggested. The integral evaluation requires certain semiempirical parameters which are determined from the benzene spectrum.Keywords
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