Transition energies of ytterbium, lutetium, and lawrencium by the relativistic coupledcluster method
Abstract
The relativistic Fockspace coupledcluster 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 allelectron DiracFock or DiracFockBreit function, many electrons (3040) were correlated to account for corevalence polarization. Highl 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. Finestructure splittings are even more accurate, within 30 cm^{1} of experiment. Average errors are at least three times smaller than for previous calculations. Two bound states of Lu^{} are predicted, 6p5d ^{1}D_{2} and 6p^{2} ^{3}P_{0}, with binding energies of about 2100 and 750 cm^{1}, respectively. The ground state of lawrencium is ^{2}P_{1/2}, relativistically stabilized relative to ^{2}D_{3/2}, the ground state of Lu. Two states of the Lr^{} anion are bound, 7p^{2} ^{3}P_{0} (by 2500 cm^{1}) and 7p6d ^{1}D_{2} (by 1300 cm^{1}).
 Publication:

Physical Review A
 Pub Date:
 July 1995
 DOI:
 10.1103/PhysRevA.52.291
 Bibcode:
 1995PhRvA..52..291E
 Keywords:

 31.25.v;
 31.30.Jv;
 31.50.+w;
 Electron correlation calculations for atoms and molecules;
 Relativistic and quantum electrodynamic effects in atoms and molecules