Electronegativities of the elements from a nonempirical electrostatic model

Abstract

An electrostatic model, according to which the electronegativity of an atom is identified with the electrostatic force between the effective nuclear charge and an electron at a distance equal to the relative radius of the atom, is used to calculate a nonempirical electronegativity scale for the first 54 elements. The relative radius is calculated from the free-atom wave function by use of the density contour approach, while intergration of the radial density from the nucleus to the relative radius yields the effective nuclear charge. In contrast to the empirical methods, the nonempirical electrostatic method is not only applicable to all elements, but treats all elements equally. In addition to correlating well with empirical scales, the proposed model is consistent with the major conclusions of the density functional approach of Parr and his co-workers. In particular, the model is easily extended to yield valence state electronegativities.