CORRELATION-EFFECTS IN THE ELECTRONIC COUPLING BETWEEN PI ELECTRONS THROUGH A CYCLOHEXANE SPACER

The electronic coupling between symmetrically placed pi electrons through a cyclohexane spacer is calculated using ab initio methods. In particular we have performed a multiconfigurational configuration interaction study involving the broken symmetry Hartree-Fock solutions. The value of DELTA, in a simplified model the splitting between the symmetric and antisymmetric pi orbitals, is moderately changed compared to the Koopmans theorem value. The influence of the basis set on the calculated splittings is also analyzed.