Electronegativity in density functional theory: diatomic bond energies and hardness parameters

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Abstract
New definitions of the rate of change of electronegativity with charge, the hardness η, of an atom, are developed for acids A and bases B, where [Formula: see text] and [Formula: see text]. These definitions reproduce the experimental ordering of hard and soft acids and bases, and produce good trends in diatomic bond energies.

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