Theoretical Design of Polymeric Materials for Nonlinear Optics

ABSTRACTWe present results of ab initio calculations on the electric response of oligomers representative of conjugated polymers of interest. We mainly focus on : (i) polyacetylenes, polyynes, polydiacetylenes, and polycumulenes; (ii) polyaromatic systems in both undoped and doped states; and (iii) polyaromatic vinylene compounds. Our aim is to find trends among related series of conjugated polymers in order to assess their potentialities for nonlinear optics applications and to help in designing materials with optimal characteristics.