CONTRIBUTION OF THE SHAPE FACTOR SIGMA(R) TO ATOMIC AND MOLECULAR ELECTRONEGATIVITIES

Citation
F. Deproft et P. Geerlings, CONTRIBUTION OF THE SHAPE FACTOR SIGMA(R) TO ATOMIC AND MOLECULAR ELECTRONEGATIVITIES, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(29), 1997, pp. 5344-5346
Citations number
12
Categorie Soggetti
Chemistry Physical
ISSN journal
10895639
Volume
101
Issue
29
Year of publication
1997
Pages
5344 - 5346
Database
ISI
SICI code
1089-5639(1997)101:29<5344:COTSFS>2.0.ZU;2-D
Abstract
The contribution of the shape factor sigma(r) to the electronegativity is established. This shape factor, measuring the shape of the electro n density rho(r), is defined as sigma(r) = rho(r)/N and integrates to unity: integral sigma(r) dr = 1. A new response function is thereby in troduced, giving the change of the energy of an atomic or molecular sy stem with respect to the shape factor sigma(r). Finally, a physical in terpretation is given for this response function.