NUCLEAR-REACTIVITY AND NUCLEAR STIFFNESS IN DENSITY-FUNCTIONAL THEORY

Authors
ORDON P KOMOROWSKI L
Citation
P. Ordon et L. Komorowski, NUCLEAR-REACTIVITY AND NUCLEAR STIFFNESS IN DENSITY-FUNCTIONAL THEORY, Chemical physics letters, 292(1-2), 1998, pp. 22-27
Citations number
27
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
292
Issue
1-2
Year of publication
1998
Pages
22 - 27
Database
ISI
SICI code
0009-2614(1998)292:1-2<22:NANSID>2.0.ZU;2-X
Abstract
The nuclear reactivity has been identified with the derivative of the chemical potential (electronegativity) versus the deformation. A simil ar derivative of hardness has been proposed as a novel density functio nal theory index, nuclear stiffness. Both quantities have been calcula ted for a set of diatomic molecules. They provide information on the s usceptibility of the molecule to attack in a collinear reaction. (C) 1 998 Elsevier Science B.V. All rights reserved.