Atomic electronegativity from density functional theory

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Abstract
The atomic electronegativity, identified with the chemical potential of energy density functional theory, has been studied by using approximate functionals containing gradient corrections to the kinetic energy. The electronegativity has been found to be related to the asymptotic behavior of the electron density in the free atom. By requiring good agreement between the density functional electronegativity and the Mulliken scale we suggest that the Weizsäcker coefficient (λ=1/8) in the gradient term is more accurate than the Kirzhnits coefficient (λ=1/72) for the valence electrons and then for chemical binding studies.