NLO properties of interacting polyene chains

The effects of interchain interactions on the nonlinear optical properties for polyacetylene oligomers of various chain lengths are examined at the semiempirical level using a supermolecule model approach. Results have been obtained for energy, polarizability, and second hyperpolarizability. This study shows that interchain interactions tend to attenuate the polarizability and second hyperpolarizability for polyacetylene oligomers. These results point to the necessity of considering intermolecular interactions in theoretical studies of nonlinear optical properties in condensed phases.