ON ELECTRON LOCALIZATION IN PERIODIC (C2HNCL4-N)(X) POLYMERS

Results of first-principles, density-functional calculations on infini te, periodic, isolated chains of different structures of (C2HnCl4-n)(x ) polymers (n = 0-4) are reported. In particular, it is discussed whet her the periodic substitution of one or more hydrogen (chlorine) atoms in polyethylene (polytetrachloroethylene) by chlorine (hydrogen) atom s leads to an increased localization of the electrons that can be obse rved experimentally. We therefore report theoretical predictions of va lence electron densities in position and momentum spaces, that can be studied using X-ray, and Compton or (e, 2e) scattering experiments, re spectively, as well as of band structures, densities of states, and jo int densities of states that can be studied with various optical techn iques.