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Large-scale Multiconfiguration Hartree-fock and Configuration-interaction Calculations of Isotope Shifts and Hyperfine Structures In Boron

Jönsson, Per LU and Fischer, C. F (1994) In Physical Review A (Atomic, Molecular and Optical Physics) 50(4). p.3080-3088
Abstract
A new isotope shift program, part of the multiconfiguration Hartree-Fock (MCHF) atomic structure package, has been written and tested. The program calculates the isotope shift of an atomic level from MCHF or configuration-interaction (CI) wave functions. The program is specially designed to be used with very large CI expansions, for which angular data cannot be stored on disk. To explore the capacity of the program, large-scale isotope shift calculations were performed for the 1s(2)2s(2)2p 2P, 1s(2)2s(2)3s2S, and 1s(2)2s2p2 2D levels in boron. From the isotope shifts of these levels the transition isotope shifts were calculated for the two resonance transitions. The calculated transition isotope shifts are in very good agreement with... (More)
A new isotope shift program, part of the multiconfiguration Hartree-Fock (MCHF) atomic structure package, has been written and tested. The program calculates the isotope shift of an atomic level from MCHF or configuration-interaction (CI) wave functions. The program is specially designed to be used with very large CI expansions, for which angular data cannot be stored on disk. To explore the capacity of the program, large-scale isotope shift calculations were performed for the 1s(2)2s(2)2p 2P, 1s(2)2s(2)3s2S, and 1s(2)2s2p2 2D levels in boron. From the isotope shifts of these levels the transition isotope shifts were calculated for the two resonance transitions. The calculated transition isotope shifts are in very good agreement with experimental shifts. As an additional test of the quality of the CI wave functions, the hyperfine structure was calculated for all levels. (Less)
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author
organization
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type
Contribution to journal
publication status
published
subject
in
Physical Review A (Atomic, Molecular and Optical Physics)
volume
50
issue
4
pages
3080 - 3088
publisher
American Physical Society (APS)
external identifiers
  • scopus:0000254924
ISSN
1050-2947
DOI
10.1103/PhysRevA.50.3080
language
English
LU publication?
yes
id
a4672d68-dbaf-479a-92c3-215c1bd32a1b (old id 2258551)
date added to LUP
2012-02-20 20:48:21
date last changed
2017-08-06 04:45:08
@article{a4672d68-dbaf-479a-92c3-215c1bd32a1b,
  abstract     = {A new isotope shift program, part of the multiconfiguration Hartree-Fock (MCHF) atomic structure package, has been written and tested. The program calculates the isotope shift of an atomic level from MCHF or configuration-interaction (CI) wave functions. The program is specially designed to be used with very large CI expansions, for which angular data cannot be stored on disk. To explore the capacity of the program, large-scale isotope shift calculations were performed for the 1s(2)2s(2)2p 2P, 1s(2)2s(2)3s2S, and 1s(2)2s2p2 2D levels in boron. From the isotope shifts of these levels the transition isotope shifts were calculated for the two resonance transitions. The calculated transition isotope shifts are in very good agreement with experimental shifts. As an additional test of the quality of the CI wave functions, the hyperfine structure was calculated for all levels.},
  author       = {Jönsson, Per and Fischer, C. F},
  issn         = {1050-2947},
  language     = {eng},
  number       = {4},
  pages        = {3080--3088},
  publisher    = {American Physical Society (APS)},
  series       = {Physical Review A (Atomic, Molecular and Optical Physics)},
  title        = {Large-scale Multiconfiguration Hartree-fock and Configuration-interaction Calculations of Isotope Shifts and Hyperfine Structures In Boron},
  url          = {http://dx.doi.org/10.1103/PhysRevA.50.3080},
  volume       = {50},
  year         = {1994},
}