Journal article
Stability conditions for density functional reactivity theory: An interpretation of the total local hardness
Abstract
The second-order Taylor series expansions commonly used in the density functional chemical reactivity theory are used to define local stability conditions for electronic states. Systems which satisfy these conditions are stable to infinitesimal perturbations due to approaching chemical reagents. The basic formalism considered here supersedes previous variational approaches to chemical reactivity theory like the electrophilicity, …
Authors
Ayers PW; Liu S; Li T
Journal
Physical Chemistry Chemical Physics, Vol. 13, No. 10, pp. 4427–4433
Publisher
Royal Society of Chemistry (RSC)
Publication Date
2011
DOI
10.1039/c0cp01675f
ISSN
1463-9076