Electronic structure of TTF–TCNQ complex

Abstract

The electronic structure of the ground state of the TTF and TCNQ molecules have been computed in the Hartree–Fock approximation. The orbital energies and the total energies for the separated molecules are compared with those computed for the TTF–TCNQ complex at nine different geometrical conformations. The electronic charge transfer in the complex, the ionization potentials as well as some tentative conclusions on the electronic charge transfer mechanism in the (TTF–TCNQ)n complex are discussed.