Transition energies of ytterbium, lutetium, and lawrencium by the relativistic coupled-cluster method

Journal Article · Sat Jul 01 04:00:00 EDT 1995 · Physical Review A

DOI:https://doi.org/10.1103/PhysRevA.52.291· OSTI ID:78682

Eliav, E; Kaldor, U ^[1]; Ishikawa, Y ^[2]

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1. School of Chemistry, Tel Aviv University, 69978 Tel Aviv (Israel)
2. Department of Chemistry, University of Puerto Rico, P.O. Box 23346, San Juan, Puerto Rico 00931-3346 (United States)

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-{ital l} virtual orbitals were included (up to {ital 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{sup {minus}1} of experiment. Average errors are at least three times smaller than for previous calculations. Two bound states of Lu{sup {minus}} are predicted, 6{ital p}5{ital d} {sup 1}{ital D}{sub 2} and 6{ital p}{sup 2} {sup 3}{ital P}{sub 0}, with binding energies of about 2100 and 750 cm{sup {minus}1}, respectively. The ground state of lawrencium is {sup 2}{ital P}{sub 1/2}, relativistically stabilized relative to {sup 2}{ital D}{sub 3/2}, the ground state of Lu. Two states of the Lr{sup {minus}} anion are bound, 7{ital p}{sup 2} {sup 3}{ital P}{sub 0} (by 2500 cm{sup {minus}1}) and 7{ital p}6{ital d} {sup 1}{ital D}{sub 2} (by 1300 cm{sup {minus}1}).

• OSTI ID: 78682
• Journal Information: Physical Review A, Journal Name: Physical Review A Journal Issue: 1 Vol. 52; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
BOUND STATE
CLUSTER MODEL
ENERGY-LEVEL TRANSITIONS
FINE STRUCTURE
FOCK REPRESENTATION
GROUND STATES
LAWRENCIUM
LUTETIUM
RELATIVITY THEORY
YTTRIUM