Band structure parameters for solid TTFTCNQ

Molecular orbitals for the highest occupied states of TTF+ and TCNQ−, calculated by the Extended Hückel Method of Hoffman, are used to compute band parameters within the tight-binding approximation for the conduction band of solid TTFTCNQ. Estimates are also made of the strength of the electron-phonon coupling for longitudinal phonons which propagate along the molecular stacks.