Polarizability calculations with the SCF method. I. Linear and dynamic polarizabilities of conjugated hydrocarbons and aromatics

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Abstract
We calculate the static and dynamic linear electric polarizabilities of a group of aromatic and conjugated hydrocarbon molecules by means of a modified Pariser–Parr–Pople method. One purpose of the calculation is a comparison between various PPP results and previously obtained corresponding Hückel results. We calculate linear static polarizabilities and a contribution, the C term, to the third‐order nonlinear susceptibilities. The PPP values and Hückel values are not too different from each other except for those molecules that have unusually large susceptibilities. For the latter molecules the PPP results are significantly smaller than the Hückel results.