Journal article
Should negative electron affinities be used for evaluating the chemical hardness?
Abstract
Despite recent advances in computing negative electron affinities using density-functional theory, it is an open issue as to whether it is appropriate to use negative electron affinities, instead of zero electron affinity, to compute the chemical hardness of atoms and molecules with metastable anions. We seek to answer this question using the accepted empirical rules linking the chemical hardness to the atomic size and the polarizability; we …
Authors
Cárdenas C; Ayers P; De Proft F; Tozer DJ; Geerlings P
Journal
Physical Chemistry Chemical Physics, Vol. 13, No. 6, pp. 2285–2293
Publisher
Royal Society of Chemistry (RSC)
Publication Date
February 14, 2011
DOI
10.1039/c0cp01785j
ISSN
1463-9076