title: 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 maximum possible extent. We also propose suitable values for the chemical potential and chemical hardness of zero-electron species. Because the values we report are faithful to the trends in accurate data on atomic energies, we believe that our proposed values for the chemical potential and chemical hardness are ideally suited to conceptual studies of chemical trends across the periodic table. The critical nuclear charge (Z critical) of the isoelectronic series with 2 < N < 96 has also been reported for the first time.
authors.affiliation: Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago 7800024, Chile. cardena@macul.ciencias.uchile.cl and Centro para el Desarrollo de la Nanociencia y la Nanotecnología (CEDENNA), Avda. Ecuador 3493, Santiago 9170124, Chile.
authors.forename: Carlos
authors.initials: C
authors.lastname: Cárdenas
authors.affiliation: Department of Chemistry & Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1, Canada and Department of Inorganic & Physical Chemistry, Ghent University, Krijgslaan 281 (S3), 9000 Gent, Belgium and Center for Molecular Modeling, Ghent University, Technologiepark 903, 9052 Zwijnaarde, Belgium.
authors.forename: Farnaz
authors.initials: F
authors.lastname: Heidar-Zadeh
authors.affiliation: Department of Chemistry & Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1, Canada.
authors.forename: Paul W
authors.initials: PW
authors.lastname: Ayers