Effective on-site Repulsion in Molecular Conductors with Dimeric Structure: Is the Transfer Integral a Good Measure of Correlation?

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Abstract

The effective repulsive energy between the carriers in a molecular dimer has been examined in terms of the extended Hubbard model. The intermolecular Coulomb repulsion, V, rather than the intradimer transfer integral, t, has been shown to give major contribution to the effective repulsion in a strongly dimerized case. The effective repulsion of the dimer, as well as t, increases upon dimerization, for this reason. This analysis has been applied also to a two-level system, so that the strength of correlation is related to the structural features.

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