1995/07/01 by Ephraim Eliav, Uzi Kaldor, Yasuyuki Ishikawa · 3 citations
Physics and Astronomy · #Atomic and Molecular Physics #Advanced Chemical Physics Studies #Rare-earth and actinide compounds
paper · doi:10.1103/physreva.52.291
openalex publication_date 1995/07/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
The relativistic Fock-space coupled-cluster method was applied to the Yb, Lu, and Lr atoms, and to several of their ions. A large number of transition energies was calculated for these systems. Starting from an all-electron Dirac-Fock or Dirac-Fock-Breit function, many electrons (30--40) were correlated to account for core-valence polarization. High-l virtual orbitals were included (up to l=5) to describe dynamic correlation. Comparison with experiment (when available) shows agreement within a few hundred wave numbers in most cases. Fine-structure splittings are even more accurate, within 30 cm^\mathrm\ensuremath-1 of experiment. Average errors are at least three times smaller than for previous calculations. Two bound states of Lu^\mathrm\ensuremath- are predicted, 6p5d 1D2 and 6p2 3P0, with binding energies of about 2100 and 750 cm^\mathrm\ensuremath-1, respectively. The ground state of lawrencium is 2P1/2, relativistically stabilized relative to 2D3/2, the ground state of Lu. Two states of the Lr^\mathrm\ensuremath- anion are bound, 7p2 3P0 (by 2500 cm^\mathrm\ensuremath-1) and 7p6d 1D2 (by 1300 cm^\mathrm\ensuremath-1).