Calculations of induced moments in large molecules. III. Polarizabilities and second hyperpolarizabilities of some aromatics

Abstract

We report the results of calculations of the average polarizability α and second hyperpolarizability γ for benzene, naphthalene, and three different configurations of biphenyl, phenanthrene, anthracene, and pyrene. The computations were performed employing a scheme whose main elements are McWeeny’s coupled Hartree–Fock perturbation theory, the CNDO approximations, and a small, properly optimized, extended basis. The mean error for the average polarizabilities is 7%. The error for the second hyperpolarizability of naphthalene is within the experimental uncertainty.