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

Jönsson, Per LU and Fischer, C. F (1993) In Physical Review A (Atomic, Molecular and Optical Physics) 48(6). p.4113-4123
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 The capacity of a recently developed configuration-interaction program [Froese Fischer and Tong (unpublished); Stathopoulos and Froese Fischer (unpublished)], allowing for large configuration expansions, is explored.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,... (More)
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 The capacity of a recently developed configuration-interaction program [Froese Fischer and Tong (unpublished); Stathopoulos and Froese Fischer (unpublished)], allowing for large configuration expansions, is explored.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. (Less)
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author
and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review A (Atomic, Molecular and Optical Physics)
volume
48
issue
6
pages
4113 - 4123
publisher
American Physical Society
external identifiers
  • scopus:0013290036
ISSN
1050-2947
DOI
10.1103/PhysRevA.48.4113
language
English
LU publication?
yes
id
485d8e4e-01ad-4507-8f41-f140c5bc6347 (old id 2258555)
date added to LUP
2016-04-04 08:30:23
date last changed
2021-10-10 03:02:49
@article{485d8e4e-01ad-4507-8f41-f140c5bc6347,
  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.}},
  author       = {{Jönsson, Per and Fischer, C. F}},
  issn         = {{1050-2947}},
  language     = {{eng}},
  number       = {{6}},
  pages        = {{4113--4123}},
  publisher    = {{American Physical Society}},
  series       = {{Physical Review A (Atomic, Molecular and Optical Physics)}},
  title        = {{Large-scale Multiconfiguration Hartree-fock Calculations of Hyperfine-interaction Constants For Low-lying States In Beryllium, Boron, and Carbon}},
  url          = {{https://lup.lub.lu.se/search/files/5181549/2297326.pdf}},
  doi          = {{10.1103/PhysRevA.48.4113}},
  volume       = {{48}},
  year         = {{1993}},
}