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Geometric approximation for molecular polarizabiities
International Journal Of Quantum ChemistryPeer ReviewedHowat G. +21977Journals
Molecular polarizabilities calculated with the geometric approximation are shown to be independent of the type of perturbation theory used. Agreement with finite field calculations, including anisotropies, is obtained for small molecules. A modified procedure for including sigma and pi contributions in a differentiated way is developed within the CNDO scheme. Applications to planar conjugated systems are displayed.

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