Dipolar polarization binding energy of TTFTCNQ

Abstract

The dipolar polarization energy that arises from the electric field induced dipoles at the atomic sites been calculated for TTFTCNQ and found to be 0.091 eV per donor-acceptor pair for the fully charge transferred crystal. This is, therefore, a significant contribution to the binding energy, but is not sufficiently large to account for the existence of the charge transferred ionic ground state of this crystal. © 1977.