Theeoretical Determination of Nonlinear Moleculer Polarizabilities

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Abstract
We have initiated a theoretical evalution of the nonlinear molecular polarizability of a group of molecules common to the core molecular structure of liquid crystals. The evaluation of three features of the molecular polarizability of these aromatic systems; the effect of bond alternation, the contribution of Coulomb interactions and the modification resulting from substituent groups are reported. We provide theoretical and experimental evidence that for general predictive theoretical calculation, a simple Huckel model Hamiltonian provides adequate information about the effects of molecular structure and chemical variation on the inherent nonlinearity in liquid crystal systems.