Multiplescattering method based on overlapping atomic spheres with application to the TCNQ molecule

Abstract

The theoretical foundation of the self-consistent statistical exchange (Xα) multiple scattering method based on overlapping atomic spheres is presented. After discussing the principal assumptions and approximations, the theory is illustrated by a study of the electronic structure of the TCNQ molecule. Satisfactory results are obtained for the energy level structure and electronic charge distribution if the atomic sphere radii are chosen in accordance with the following guidelines: (a) the calculated first ionization energy should agree with experiment; and (b) the calculated virial coefficient should be equal to -2. The present work suggests that the overlapping sphere model can be used to obtain realistic electronic structures for large planar organic molecules as well as for arrays of such molecules. Copyright © 1974 American Institute of Physics.