Theoretical Chemistry of the 7p series of superheavy elements. I. Atomic Structure studied by multi-configuration Dirac-Fock theory

Abstract

The multi-configuration Dirac-Fock method is used to estimate the ionization potentials of neutral atoms and ions of the 7p series of super-heavy elements of possible chemical interest. Predictions of the energies of excited states used to construct potentially important valence states are also reported. Electronic structures of these species are studied by partitioning the total energy into core and valence one-electron contributions.