Large multiconfigurational Hartree-Fock calculations on the hyperfine structure of Li( sup 2 S ) and Li( sup 2 P )

Journal Article · Sat Sep 01 00:00:00 EDT 1990 · Physical Review, A (General Physics); (USA)

DOI:https://doi.org/10.1103/PhysRevA.42.2614· OSTI ID:6424870

Sundholm, D ^[1]; Olsen, J ^[2]

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1. Department of Chemistry, University of Helsinki, Et. Hesperiank. 4, SF-00100 Helsinki, Finland (FI)
2. Theoretical Chemistry, Chemical Centre, University of Lund, P.O. Box 124, S-22100 Lund (Sweden)

Extensive multiconfigurational Hartree-Fock (MCHF) calculations on the {sup 2}{ital S} ground state and the {sup 2}{ital P} excited state of lithium are reported. MCHF problems involving full configuration-interaction calculations within up to 85 orbitals are solved numerically using the finite-element method. Systematic studies of the convergence of the hyperfine parameters with respect to the size of the active space are given. The Fermi contact term of Li({sup 2}{ital S}) has an accuracy of 0.07%. The Fermi contact, the orbital, the spin-dipolar, and the electric quadrupole terms of Li({sup 2}{ital P}) have an estimated inaccuracy of 0.7%, 0.13%, 0.15%, and 0.35%, respectively.

• OSTI ID: 6424870
• Journal Information: Physical Review, A (General Physics); (USA), Vol. 42:5; ISSN 0556-2791
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
LITHIUM
HYPERFINE STRUCTURE
ATOMS
EXCITED STATES
GROUND STATES
HARTREE-FOCK METHOD
ALKALI METALS
ELEMENTS
ENERGY LEVELS
METALS
640302* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory