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.

Generalized relativistic small‐core pseudopotentials accounting for quantum electrodynamic effects: Construction and pilot applications

“…c Combined configuration interaction/many-body perturbation theory calculations with DCB Hamiltonian using numerical SCF spinors [106], QED is included via the model potential of Flambaum et al [27]. d All-electron GAS-CI calculations with Dirac-Coulomb Hamiltonian, n = 1-3 and 4s4p shells were kept frozen [107], QED [108] and Breit corrections were estimated at the MCDF level. e Configuration interaction calculations with DCB Hamiltonian using numerical SCF spinors [109], QED is included via the model potential of Flambaum et al [27].…”

“…One can argue that the presence of the closed 4f shell leads to strong angular correlations which have to be thoroughly accounted for to achieve accuracy of order $100 cm À1 for dstates. This circumstance can be of crucial importance for highly accurate predictions of atomic energy levels of lutetium's heavier homolog, lawrencium [5,106,107,110].…”

“… d All‐electron GAS‐CI calculations with Dirac–Coulomb Hamiltonian, n = 1–3 and 4 s 4 p shells were kept frozen [107], QED [108] and Breit corrections were estimated at the MCDF level. …”

New Developments in the Production and Research of Actinide Elements

“…Meanwhile, various numerical approaches, such as multi-configuration Hartree-Dirac Fock (MCDHF), Fock-space coupled-cluster (FSCC), and configuration-interaction (CI), are constantly being developed to provide reliable predictions for ever more complex systems [22][23][24]. Only recently has progress been made in the ab initio framework, such that the atomic properties and spectra of actinium (Ac, Z = 89) [25], fermium (Fm, Z = 100) [26], mendelevium (Md, Z = 101) [27], lawrencium (Lr, Z = 103) [28][29][30], rutherfordium (Rf, Z = 104) [31,32], and dubnium (Db, Z = 105) [33] can be calculated with a relatively high degree of reliability.…”

A Progress Report on Laser Resonance Chromatography

“…The method is generally applicable for transition-metal ions including Lu + and Lr + . Promising optical pumping schemes for singly charged rutherfordium, the next-heavier element within the fourth row transition metals, have already been proposed [33]. Compared to many existing spectroscopy techniques, the LRC approach has a number of key advantages, some of which are:…”