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Should negative electron affinities be used for...
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