Ab initio investigation of the static polarizability of planar and twisted infinite polythiophene chains

Abstract

In this paper we investigate the electronic structure and the static longitudinal polarizability of regular finite and infinite chains of polythiophene at the ab Initio Hartree-Fock level. The effects of the inclusion of polarization functions in the basis set and the influence of introducing a torsional twist between adjacent rings are considered. © 1994 John Wiley & Sons, Inc.