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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 The capacity of a recently developed configuration-interaction program [Froese Fischer and Tong (unpublished); Stathopoulos and Froese Fischer (unpublished)], allowing for large configuration expansions, is explored.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 The capacity of a recently developed configuration-interaction program [Froese Fischer and Tong (unpublished); Stathopoulos and Froese Fischer (unpublished)], allowing for large configuration expansions, is explored.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
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 (APS)
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
2012-02-20 20:49:28
date last changed
2017-11-12 04:07:59
@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 (APS)},
  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          = {http://dx.doi.org/10.1103/PhysRevA.48.4113},
  volume       = {48},
  year         = {1993},
}