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Calculations with spectroscopic accuracy for the ground configuration (3d(9)) forbidden transition in Co-like ions

Guo, X. L.; Si, R.; Li, S.; Huang, M.; Hutton, R.; Wang, Y. S.; Chen, C. Y.; Zou, Y. M.; Wang, K. and Yan, J., et al. (2016) In Physical Review A (Atomic, Molecular and Optical Physics) 93(1).
Abstract
We present systematic and large-scale calculations for the fine-structure energy splitting and transition rate between the 3d(9) D-2(3/2,5/2) levels of Co-like ions with 28 <= Z <= 100. Two different fully relativistic approaches are used, based on the multiconfiguration Dirac-Hartree-Fock (MCDHF) theory and the relativistic many-body-perturbation theory (RMBPT). Especially the former gives results of similar accuracy as experiments for a large range of ions. Our calculations are therefore accurate enough to probe Breit and quantum-electro-dynamic effects. To obtain spectroscopic accuracy, we show that it is important to include deep core-valence correlation, down to and including the n = 2 shell. We estimate that the uncertainties... (More)
We present systematic and large-scale calculations for the fine-structure energy splitting and transition rate between the 3d(9) D-2(3/2,5/2) levels of Co-like ions with 28 <= Z <= 100. Two different fully relativistic approaches are used, based on the multiconfiguration Dirac-Hartree-Fock (MCDHF) theory and the relativistic many-body-perturbation theory (RMBPT). Especially the former gives results of similar accuracy as experiments for a large range of ions. Our calculations are therefore accurate enough to probe Breit and quantum-electro-dynamic effects. To obtain spectroscopic accuracy, we show that it is important to include deep core-valence correlation, down to and including the n = 2 shell. We estimate that the uncertainties of our wavelengths are within the uncertainty of experiments, i.e., 0.02%. We also show that the frequently used flexible atomic code has an inaccurate treatment of the self-energy (SE) contribution and of the M1-transition properties for lower-Z ions. After correcting for the SE calculation, the resulting RMBPT transition energies are in good agreement with the MCDHF ones, especially for the high-Z end of the Co-like sequence. (Less)
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Physical Review A (Atomic, Molecular and Optical Physics)
volume
93
issue
1
publisher
American Physical Society (APS)
external identifiers
  • wos:000368473700006
  • scopus:84955592983
ISSN
1050-2947
DOI
10.1103/PhysRevA.93.012513
language
English
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yes
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25eb57b5-fd1a-4d8d-bf99-01007da040cf (old id 8731974)
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2016-02-26 14:34:54
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@article{25eb57b5-fd1a-4d8d-bf99-01007da040cf,
  abstract     = {We present systematic and large-scale calculations for the fine-structure energy splitting and transition rate between the 3d(9) D-2(3/2,5/2) levels of Co-like ions with 28 &lt;= Z &lt;= 100. Two different fully relativistic approaches are used, based on the multiconfiguration Dirac-Hartree-Fock (MCDHF) theory and the relativistic many-body-perturbation theory (RMBPT). Especially the former gives results of similar accuracy as experiments for a large range of ions. Our calculations are therefore accurate enough to probe Breit and quantum-electro-dynamic effects. To obtain spectroscopic accuracy, we show that it is important to include deep core-valence correlation, down to and including the n = 2 shell. We estimate that the uncertainties of our wavelengths are within the uncertainty of experiments, i.e., 0.02%. We also show that the frequently used flexible atomic code has an inaccurate treatment of the self-energy (SE) contribution and of the M1-transition properties for lower-Z ions. After correcting for the SE calculation, the resulting RMBPT transition energies are in good agreement with the MCDHF ones, especially for the high-Z end of the Co-like sequence.},
  articleno    = {012513},
  author       = {Guo, X. L. and Si, R. and Li, S. and Huang, M. and Hutton, R. and Wang, Y. S. and Chen, C. Y. and Zou, Y. M. and Wang, K. and Yan, J. and Li, C. Y. and Brage, Tomas},
  issn         = {1050-2947},
  language     = {eng},
  number       = {1},
  publisher    = {American Physical Society (APS)},
  series       = {Physical Review A (Atomic, Molecular and Optical Physics)},
  title        = {Calculations with spectroscopic accuracy for the ground configuration (3d(9)) forbidden transition in Co-like ions},
  url          = {http://dx.doi.org/10.1103/PhysRevA.93.012513},
  volume       = {93},
  year         = {2016},
}