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

Abstract

The four-component relativistic Dirac–Coulomb Hamiltonian and the multireference configuration interaction (MRCI) model were used to provide the reliable energy levels and spectroscopic properties of the Lr+ ion and the Lu+ homolog. The energy spectrum of Lr+ is very similar to that of the Lu+ homolog, with the multiplet manifold of the 7s2, 6d17s1 and 7s17p1 configurations as the ground and low-lying excited states. The results are discussed in light of earlier findings utilizing different theoretical models. Overall, the MRCI model can reliably predict the energy levels and properties and bring new insight into experiments with superheavy ions.