Large-scale multiconfiguration Hartree-Fock calculations of hyperfine-interaction constants for low-lying states in beryllium, boron, and carbon

Journal Article · Wed Dec 01 00:00:00 EST 1993 · Physical Review A; (United States)

DOI:https://doi.org/10.1103/PhysRevA.48.4113· OSTI ID:5798765

Joensson, P ^[1]; Fischer, C F ^[2]

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1. Department of Physics, Lund Institute of Technology, P.O. Box 118, 22100 Lund (Sweden)
2. Department of Computer Science, Vanderbilt University, Box 6035 B, Nashville, Tennessee 37235 (United States)

Multiconfiguration Hartree-Fock (MCHF) calculations of hyperfine constants for the 2[ital s]2[ital p] [sup 3][ital P] states of beryllium and the ground states of boron and carbon are reported. The capacity of a recently developed configuration-interaction program [Froese Fischer and Tong (unpublished); Stathopoulos and Froese Fischer (unpublished)], allowing for large configuration expansions, is explored. Using a systematic active-space MCHF approach, combined with large multireference configuration-interaction calculations, it is shown that hyperfine constants can be calculated very accurately. To reliably account for spin-polarization of the 1[ital s] and 2[ital s] shells in boron and carbon, three-particle effects had to be included in a systematic way. The relativistic, finite-nuclear-size- and finite-nuclear-mass-corrected values of the hyperfine constants are compared with experimental values and with the most accurate theoretical values obtained with other methods.

• OSTI ID: 5798765
• Journal Information: Physical Review A; (United States), Vol. 48:6; ISSN 1050-2947
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
BERYLLIUM
HYPERFINE STRUCTURE
BORON
CARBON
CONFIGURATION INTERACTION
EXCITED STATES
GROUND STATES
HARTREE-FOCK METHOD
ALKALINE EARTH METALS
CALCULATION METHODS
ELEMENTS
ENERGY LEVELS
METALS
NONMETALS
SEMIMETALS
664100* - Theory of Electronic Structure of Atoms & Molecules- (1992-)