Screened potential in π-electron systems and its application to the estimation of excitation energies

Abstract

A diagrammatic technique was developed for the estimation of the screened potential of π-electron systems. The screened potential was expanded in terms of the polarization propagators which were constructed from either the singlet,\(\hat \Gamma ^1 \), or triplet vertex part,\(\hat \Gamma ^3 \). These vertex parts correspond to the singlet or triplet excitations, respectively, in the Random Phase Approximation (RPA) containing exchange diagrams. The excitation energies were calculated by using the screened potential in the framework of RPA with exchange. The excitation energies of several conjugated molecules with or without a hetero atom are in agreement with the experimental data.