Electronic Structure of the Transactinide Atoms

Abstract

Electronic structure and atomic properties of the transactinide or superheavy elements (SHEs) are reviewed. The properties of interest include electronic configurations of the ground states, ionization potentials, electron affinities, and excitation energies, which are associated with the spectroscopic and chemical behavior of these elements, and are therefore of considerable interest. Accurate predictions of these quantities require high‐order inclusion of relativity and electron correlation on equal footing. The four‐component Dirac–Coulomb–Breit Hamiltonian serves as the framework for the treatment, to include all terms up to second order in the fine‐structure constant α . Electron correlation is treated by the state‐of‐art relativistic Fock‐space coupled‐cluster method. The quality of the calculations is assessed by applying the same methods to lighter homologs, where the experimental information is available. This comparison shows very good agreement, within a few hundredths of an electronvolt, and similar accuracy is expected for the SHEs. Many of the properties predicted for the SHEs differ significantly from what may be expected by straightforward extrapolation of lighter homologies, demonstrating that the structure and chemistry of SHEs are strongly affected by relativity, making determination of their place in the Periodic Table a challenge.