Density functional calculation of the electronegativity and other related properties of atoms and ions of the principal groups of the periodic table

Abstract

The relation between the electronegativityχ of an atom or an ion (χ=−∂E(Z,N)/∂N) and its finite difference (Mulliken like) counterpart has been studied for the elements of the groups IA to VIIA of the Periodic Table, using an approximate Density Functional Theory. Only the valence electrons are taken into account and the effect of the ionic core is simulated by a simple empty core pseudopotential. The first derivative ∂χ/6N of the electronegativity has also been computed. The interest inχ and∂χ/∂N is illustrated by a simple model for the transfer of electronic charge in a molecule. Molecular electronegativities are then computed.