Optimization of Nonlinear Optical Properties by Substituent Position, Geometry and Symmetry of the Molecule: An ab Initio Study.

Static polarizability and first- and second-order hyperpolarizability tensors are computed at the correlated level for a series of para-nitroaniline derivatives. The importance of including electron correlation effects in the determination of equilibrium structure and the molecular properties is investigated. A qualitative description of the substitution effects, planarity, and symmetric effect of the molecule on the molecular susceptibility is discussed. [ABSTRACT FROM AUTHOR]