Large-scale Multiconfiguration Hartree-fock Calculations of Hyperfine-interaction Constants For Low-lying States In Beryllium, Boron, and Carbon

Per Jönsson, C. F Fischer

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Abstract

Multiconfiguration Hartree-Fock (MCHF) calculations of hyperfine constants for the 2s2p 3P 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 The capacity of a recently developed configuration-interaction program [Froese Fischer and Tong (unpublished); Stathopoulos and Froese Fischer (unpublished)], allowing for large configuration expansions, is explored.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 Is and 2s 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.
Original languageEnglish
Pages (from-to)4113-4123
JournalPhysical Review A (Atomic, Molecular and Optical Physics)
Volume48
Issue number6
DOIs
Publication statusPublished - 1993

Subject classification (UKÄ)

  • Atom and Molecular Physics and Optics

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