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.

Keywords

ElectronegativityFormal chargeValence (chemistry)ChemistryAtom (system on chip)Density functional theoryMoleculeAtomic physicsComputational chemistryQuantum mechanicsThermodynamicsPhysics

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Publication Info

Year
1978
Type
article
Volume
68
Issue
8
Pages
3801-3807
Citations
3276
Access
Closed

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Robert G. Parr, Robert A. Donnelly, Mel Levy et al. (1978). Electronegativity: The density functional viewpoint. The Journal of Chemical Physics , 68 (8) , 3801-3807. https://doi.org/10.1063/1.436185

Identifiers

DOI
10.1063/1.436185