Theoretical study of electronic structure of hafnium (Hf, Z=72) and rutherfordium (Rf, Z=104) atoms and their ions: Energy levels and hyperfine structure constants

TL;DR

This paper presents a theoretical analysis of the electronic structure, energy levels, and hyperfine constants of the superheavy element rutherfordium and its ions, using advanced quantum chemistry methods, with validation against hafnium data.

Contribution

It introduces a combined computational approach to accurately predict hyperfine structures of superheavy elements, aiding future experimental interpretation.

Findings

Good agreement with experimental data for hafnium.

Consistent energy level calculations for rutherfordium with previous studies.

Provides hyperfine constants useful for nuclear moment analysis.

Abstract

Energy levels, magnetic dipole, and electric quadrupole hyperfine structure of the superheavy element rutherfordium (Rf, $Z$=104) and its first three ions are calculated using a combination of the configuration interaction, coupled-cluster single-doubles, and many-body perturbation theory techniques. The results are to be used in future interpretations of the measurements in terms of nuclear magnetic dipole and electric quadrupole momenta. To have a guide on the accuracy of the study, we perform similar calculations for hafnium (Hf, $Z$=72) and its ions. Hf is a lighter analog of Rf with a similar electronic structure. Good agreement with the experiment for Hf and with available previous calculations of the energy levels of Rf is demonstrated.