Electronegativity: The density functional viewpoint
1978/04/15 by Robert G. Parr, Robert A. Donnelly, Mel Levy +1 · 3,412 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Atom (system on chip) #Atomic physics #Chemistry #Computational chemistry #Density functional theory #Electrochemical Analysis and Applications #Electronegativity #Formal charge #Molecule #Physics #Quantum mechanics #Spectroscopy and Quantum Chemical Studies #Thermodynamics #Valence (chemistry)
paper · doi:10.1063/1.436185
published in The Journal of Chemical Physics 68(8), 3801-3807 (American Institute of Physics)
openalex publication_date 1978/04/15 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
Abstract
Precision is given to the concept of electronegativity. It is the negative of the chemical potential (the Lagrange multiplier for the normalization constraint) in the Hohenberg–Kohn density functional theory of the ground state: χ=−μ=−(∂E/∂N)v. Electronegativity is constant throughout an atom or molecule, and constant from orbital to orbital within an atom or molecule. Definitions are given of the concepts of an atom in a molecule and of a valence state of an atom in a molecule, and it is shown how valence-state electronegativity differences drive charge transfers on molecule formation. An equation of Gibbs–Duhem type is given for the change of electronegativity from one situation to another, and some discussion is given of certain relations among energy components discovered by Fraga.
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