Chapter 1 Calculation of hartree-fock energy derivatives in polymers

Abstract

This chapter summarizes the results of the recent work aiming at the accurate determination of Hartree-Fock (HF) energy derivatives in stereoregular polymers. It describes recent developments aiming at computing with one-shot calculations the physical and chemical properties of stereroregular polymers. The chapter also deals with the response of stereoregular polymers to uniform static and dynamic electric fields at the Hartree-Fock level of approximation. In the last few years, several contributions have appeared in this crystal-orbital field and it is now possible to determine theoretically, in an almost routine fashion, properties like band structures, density of states, groundstate geometries, vibrational frequencies, elastic moduli, infra-red intensities, static and dynamic polarizabilities and hyperpolarizabilities, this demonstrates that ab intio quantum chemistry can be regarded as a valuable initial step in the framework of multidisciplinary integrative investigation of macromolecules.