Relativistic and correlation effects in the ground state of atomic lawrencium

Journal Article · Sun Jan 01 04:00:00 EST 1995 · Physical Review A; (United States)

DOI:https://doi.org/10.1103/PhysRevA.51.278· OSTI ID:7061581

Wijesundera, W P; Vosko, S H ^[1]; Parpia, F A ^[2]

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1. Department of Physics, University of Toronto, Toronto, Ontario, M5S 1A7 (Canada)
2. Computer Science Department, Vanderbilt University, Nashville, Tennessee 37325 (United States)

A series of multiconfiguration (MC) Dirac-Hartree-Fock (DHF) calculations were performed to study the effects of correlation on the energy difference between the [Rn]5[ital f][sup 14]7[ital s][sup 2]7[ital p][sub 1/2], [ital J]=1/2, odd-parity (1/2[sup [ital o]]) and the [Rn]5[ital f][sup 14]6[ital d][sub 3/2]7[ital s][sup 2], [ital J]=3/2, even-parity (3/2[sup [ital e]]) levels of atomic lawrencium. In particular, the effects of interactions between valence and core electrons were investigated. Single-configuration DHF calculations predict that the 1/2[sup [ital o]] level lies below the 3/2[sup [ital e]] level; the correlation effects included in the MCDHF calculation tend to reverse this ordering. For comparison, similar studies were also carried out for Y and LU, where observed related energy differences are available.

• OSTI ID: 7061581
• Journal Information: Physical Review A; (United States), Journal Name: Physical Review A; (United States) Vol. 51:1; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

664100* -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
ACTINIDES
CALCULATION METHODS
COMPARATIVE EVALUATIONS
CORRELATIONS
ELECTRON CORRELATION
ELEMENTS
ENERGY LEVELS
EVALUATION
GROUND STATES
LAWRENCIUM
LUTETIUM
METALS
RARE EARTHS
TRANSITION ELEMENTS
TRANSPLUTONIUM ELEMENTS
TRANSURANIUM ELEMENTS
VALENCE
YTTRIUM