Numerical Hartree–Fock energies of singly charged cations and anions with N≤54
- 1 June 1994
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 100 (11) , 8140-8144
- https://doi.org/10.1063/1.466808
Abstract
Numerical Hartree–Fock (NHF) calculations have been performed for the singly charged cations Li+–Cs+ and anions H−–I− in their ground states. For the cations, the NHF values in the literature are found to be insufficiently accurate, while for the anions our NHF study covers the whole series H−–I− (except Sc− and Pd−) for the first time. Atomic ionization potentials and electron affinities are computed and compared with experiment.Keywords
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