The calculation of electric polarizabilities of hydrocarbons with particular attention to the bond-additive property

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Abstract
By adding contracted hydrogen 2p orbitals to the basis of an SCF LCAO MO calculation good values are obtained for the polarizabilities of the saturated hydrocarbons. CNDO parameters are obtained for these orbitals by comparison of empirical and non-empirical calculations. The calculations fail to support the bond-additive model for the components of the polarizability tensor but the average polarizability is found to be bond-additive. These results are in agreement with experiment. The failure of the additivity of components is due both to the flow of electrons between bonds and to the large internal fields induced in the molecule.