DENSITY-FUNCTIONAL CALCULATION OF A CHARACTERISTIC ATOMIC RADIUS

Citation
S. Nath et al., DENSITY-FUNCTIONAL CALCULATION OF A CHARACTERISTIC ATOMIC RADIUS, Journal of molecular structure. Theochem, 331(3), 1995, pp. 267-279
Citations number
16
Categorie Soggetti
Chemistry Physical
ISSN journal
01661280
Volume
331
Issue
3
Year of publication
1995
Pages
267 - 279
Database
ISI
SICI code
0166-1280(1995)331:3<267:DCOACA>2.0.ZU;2-H
Abstract
A quadratic Euler-Lagrange equation has been solved self-consistently for defining two types of radii for atoms which match closely with exp erimental covalent radii. The calculated radii values are either bette r than or comparable to any hitherto known calculated radii values. Ex cellent correlations have been observed between these radii values and other physical properties like softness, ionisation potential, electr onegativity etc. in the vertical groups of the periodic table and the trends are found to match with that predicted by experimental covalent radii.