Electronegativities, electrostatic potentials and covalent radii

Citation
P. Politzer et al., Electronegativities, electrostatic potentials and covalent radii, J MOL ST-TH, 549, 2001, pp. 69-76
Citations number
82
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280 → ACNP
Volume
549
Year of publication
2001
Pages
69 - 76
Database
ISI
SICI code
0166-1280(20010806)549:<69:EEPACR>2.0.ZU;2-6
Abstract
Two different formulations of electronegativity are discussed and briefly r eviewed; one focuses upon the atom in a molecule, while the other is in ter ms of the chemical potential. Our analysis emphasizes the need for the latt er approach to take account of the external potential. We also examine two proposed procedures for approximating empirical covalent radii, as the radi al 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.