Large-scale Multiconfiguration Hartree-fock Calculations of Hyperfine-interaction Constants For Low-lying States In Beryllium, Boron, and Carbon
(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 The capacity of a recently developed configuration-interaction program [Froese Fischer and Tong (unpublished); Stathopoulos and Froese Fischer (unpublished)], allowing for large configuration expansions, is explored.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 The capacity of a recently developed configuration-interaction program [Froese Fischer and Tong (unpublished); Stathopoulos and Froese Fischer (unpublished)], allowing for large configuration expansions, is explored.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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/2258555
- author
- Jönsson, Per LU and Fischer, C. F
- organization
- publishing date
- 1993
- 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}}, }