Studies of electronegativity equalization

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Abstract
With electronegativity defined from density functional theory (Ref. 1) calculations are carried out illustrating the electronegativity equalization that takes place as atoms of different electronegativities come together to form diatomic or polyatomic molecules. By generalizing a discussion by Pasternak (Ref. 8), the simple bond charge model for diatomic molecules is shown to fully encompass the electronegativity concept, and within that model predictions are made and tested of the electronegativity χ, force constant k and bond length R of a molecule AB, from the electronegativities χA and χB and covalent radii rA=1/2RAA and rB=1/2RBB of the atoms A and B. The electronegativity is given by the formula χR=χArA+χBrB. Also examined is a simple charge transfer model for electronegativity neutralization, in which the electronegativity of an atom in a molecule is assumed to be a quadratic function of the number of electrons on the atoms. Electronegativities of some polyatomic molecules are predicted.