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