$\text{Ab initio}$ multiconfigurational calculations of experimentally significant energy levels and transition rates in Lr I $\left(Z=103\right)$

Abstract

Large-scale multiconfigurational calculations are conducted on experimentally significant transitions in Lr I and its lanthanide homologue Lu I, exhibiting good agreement with recent theoretical and experimental results. A single reference calculation is performed, allowing for substitutions from the core within a sufficiently large active set to effectively capture the influence of the core on the valence shells, improving upon previous multiconfigurational calculations. An additional calculation utilising a multireference set is performed to account for static correlation effects which contribute to the wavefunction. Reported energies for the two selected transitions are 20716$\pm$550 ${\text{cm}}^{-1}$ and 28587$\pm$650 ${\text{cm}}^{-1}$ for $7s^{2}8s{}^2{S}_{1/2}$ $\to$ $7s^{2}7p{}^2{P}_{1/2}^o$ and $7s^{2}7d{}^2{D}_{3/2}$ $\to$ $7s^{2}7p{}^2{P}_{1/2}^o$, respectively.

8 pages, 2 figures