Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Volume 549, Issue -, Pages 69-76Publisher
ELSEVIER
DOI: 10.1016/S0166-1280(01)00498-5
Keywords
electronegativity; covalent radius; chemical potentials; electrostatic potential; effective nuclear charge
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Two different formulations of electronegativity are discussed and briefly reviewed; one focuses upon the atom in a molecule, while the other is in terms of the chemical potential. Our analysis emphasizes the need for the latter approach to take account of the external potential. We also examine two proposed procedures for approximating empirical covalent radii, as the radial distances at which an atom's electrostatic potential V(r) equals (a) its ionization energy I, and (b) its chemical potential as given by 0.5(I + A), where A is the electron affinity. Effective nuclear charges are computed for both distances for a group of 16 atoms. (C) 2001 Elsevier Science B.V. All rights reserved.
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