Journal of Physical Chemistry B, Vol.109, No.29, 14093-14101, 2005
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.