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The general formulas of the first paper in the series [K. Ruedenberg, J. Chem. Phys. 34, 1861 (1961)] are used to analyze the energy contributions of the molecular framework for a π-electron system in detail, without use of additional assumptions. The valence-state potential of carbon, used in the framework potential, and the 2pπ atomic orbitals are determined by a minimum principle. The Coulomb integral and resonance integral are evaluated from their constituent integrals in the tight-binding approximation. The agreement with the empirical values [see K. Ruedenberg, J. Chem. Phys. 34, 1878 (1961)] is unsatisfactory for the Coulomb integral but very good for the resonance integral. The approximate proportionality between energy matrix elements and overlap integrals is proven for a variation of the internuclear distance between 1.26 and 1.54 A.
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Klaus Ruedenberg (1961) studied this question.
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