On the weak intermolecular interactions and their influence on the optical properties of unsaturated hydrocarbons. Part 1: Two- body interactions

摘要

The systematic ab initio studies of intermolecular interaction energy components in the model unsaturated hydrocarbon complexes have been performed. The influence of the weak intermolecular interactions on the optical properties has been analyzed within the supermolecular approach. The estimated interaction energy components and electric properties of the studied systems indicate the substantial influence of the intermolecular forces on the optical response of the studied systems. The obtained results could be important for understanding the properties of the organic materials exploited for the purposes of the nonlinear optics.