Effect of anion relaxation on charge transfer processes in organic conductors

A mixed Valence-Bond/Hartree-Fock (VB/HF) method was developped in order to calculate the coulombic and transfer extended Hubbard type parameters between conduction electrons in organic conductors. The coulombic terms are obtained by comparison of the differences in the energies of the distinct Valence Bond electronic configurations and the corresponding terms of an effective electronic Hamiltonian derived from the Pariser-Parr-Pople Hamiltonian [1–2]. The transfer integrals are directly identifiable with the extra-diagonal terms of the effective Hamiltonian matrix built onto the different VB configurations [3]. The present work proposes a model so as to incorporate the effect of anions relaxation in the calculation of the Hamiltonian matrix elements.