Journal of Chemical Physics, Vol.100, No.11, 8140-8144, 1994
Numerical Hartree-Fock Energies of Singly Charged Cations and Anions with N-Less-Than-or-Equal-to-54
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.