Ionization potentials of the superheavy element livermorium (Z = 116)

Abstract

Ionization potentials (IPs) of the superheavy element (SHE) livermorium (Lv) and its ions Lvn+ (n = 1, …, 6) are obtained using the multiconfiguration Dirac–Hartree–Fock method. The effects of electron correlation in the subshells {6s, 6p, 6d, 7s, 7p} are taken into account, together with the Breit interaction and quantum electrodynamic (QED) effects. In Lv, the strong relativistic effect causes a large splitting between the energies of the 7p1/2 and 7p3/2 orbitals, which results in a large difference between IP3 and IP2. As a consequence, the behavior of the IPs of Lv differs from that of the lighter oxygen group elements: among the IPnZ (Z = Se, Te, Po, Lv; n = 1, …, 6), IP1,2Lv are the smallest, whereas IP3,4,5,6Lv are the second largest among the IP3,4,5,6Z. This jump in IP can be taken to be a natural characteristic of SHEs because the calculations of the difference between IP3 and IP2 are only weakly affected by electron correlation, the Breit interaction, and QED effects, with only the relativistic effect being significant. We also show that the energies and IPs of neutral Lv and Lv+ are clearly influenced by the electron correlation effect in the subshells {6s, 6p, 6d}. The Breit interaction and QED have an effect on the energies that has an exponential dependence on the atomic number, although they have only a weak influence on the IPs. The analysis of the stabilities of the 2+, 4+, and 6 + states of Lv shows good agreement with predictions from other studies.

Electronic Structure of Lr+ (Z = 103) from Ab Initio Calculations

“…High-accuracy theoretical predictions for the heaviest elements should be based on atomic calculations involving relativistic methods and the many-body theory. For spectra, these problems are often solved by using the Fock Space Coupled Cluster (FSCC) [5][6][7], configuration Interaction (CI) models based on multiconfigurational Dirac-Hartree-Fock (MCDHF) [8][9][10][11], a combination of CI and the many-body perturbation theory (CI+MBPT) [12,13], or multireference (MRCI) theory [14][15][16]. FSCC is one of the most powerful available approaches that provides very accurate results at a reasonable computational price, where applicable.…”