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Benchmark values of chemical potential and...
Journal article

Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series

Abstract

We present benchmark values for the electronic chemical potential and chemical hardness from reference data for ionization potentials and electron affinities. In cases where the energies needed to compute these quantities are not available, we estimate the ionization potential of the metastable (di)anions by extrapolation along the isoelectronic series, taking care to ensure that the extrapolated data satisfy reasonable intuitive rules to the …

Authors

Cárdenas C; Heidar-Zadeh F; Ayers PW

Journal

Physical Chemistry Chemical Physics, Vol. 18, No. 36, pp. 25721–25734

Publisher

Royal Society of Chemistry (RSC)

Publication Date

September 14, 2016

DOI

10.1039/c6cp04533b

ISSN

1463-9076