Orbital charge distributions for the TCNQ and TTF molecules

Abstract

The molecular orbitals for TCNQ and TTF have been determined by the self-consistent statistical-exchange multiple-scattering method using overlapping atomic-sphere models. These have been used to construct contour maps for the electronic charge distributions for all the occupied valence levels of the TCNQ and TTF molecules, as well as for some of the low-lying unoccupied levels of TCNQ and TTF/sup +/. Many interesting features of the electronic structure of the TCNQ and TTF molecules are revealed by these contour maps.