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Coulomb (Velocity) Gauge Recommended in Multiconfiguration Calculations of Transition Data Involving Rydberg Series

Papoulia, Asimina LU ; Ekman, Jörgen LU ; Gaigalas, Gediminas LU ; Godefroid, Michel ; Gustafsson, Stefan ; Hartman, Henrik LU orcid ; Li, Wenxian ; Radžiute, Laima ; Rynku, Pavel and Schiffmann, Sacha LU , et al. (2019) In Atoms 7(4).
Abstract

Astronomical spectroscopy has recently expanded into the near-infrared (nIR) wavelength region, raising the demands on atomic transition data. The interpretation of the observed spectra largely relies on theoretical results, and progress towards the production of accurate theoretical data must continuously be made. Spectrum calculations that target multiple atomic states at the same time are by nomeans trivial. Further, numerous atomic systems involve Rydberg series,which are associated with additional difficulties. In this work, we demonstrate how the challenges in the computations of Rydberg series can be handled in large-scale multiconfiguration Dirac-Hartree-Fock (MCDHF) and relativistic configuration interaction (RCI) calculations.... (More)

Astronomical spectroscopy has recently expanded into the near-infrared (nIR) wavelength region, raising the demands on atomic transition data. The interpretation of the observed spectra largely relies on theoretical results, and progress towards the production of accurate theoretical data must continuously be made. Spectrum calculations that target multiple atomic states at the same time are by nomeans trivial. Further, numerous atomic systems involve Rydberg series,which are associated with additional difficulties. In this work, we demonstrate how the challenges in the computations of Rydberg series can be handled in large-scale multiconfiguration Dirac-Hartree-Fock (MCDHF) and relativistic configuration interaction (RCI) calculations. By paying special attention to the construction of the radial orbital basis that builds the atomic state functions, transition data that are weakly sensitive to the choice of gauge can be obtained. Additionally, we show that the Babushkin gauge should not always be considered as the preferred gauge, and that, in the computations of transition data involving Rydberg series, the Coulomb gauge could be more appropriate for the analysis of astrophysical spectra. To illustrate the above, results from computations of transitions involving Rydberg series in the astrophysically important C IV and C III ions are presented and analyzed.

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organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Babushkin gauge, Coulomb gauge, Electric dipole transitions, Infrared spectra, Length formVelocity form, Multiconfiguration methods, Rydberg series, Rydberg states, Spectrum calculations, Transition rates
in
Atoms
volume
7
issue
4
article number
106
publisher
MDPI AG
external identifiers
  • scopus:85076627831
ISSN
2218-2004
DOI
10.3390/atoms7040106
language
English
LU publication?
yes
id
a20ba7b4-5278-4370-aa52-5012ad9445e0
date added to LUP
2020-01-14 09:42:38
date last changed
2024-03-04 11:25:42
@article{a20ba7b4-5278-4370-aa52-5012ad9445e0,
  abstract     = {{<p>Astronomical spectroscopy has recently expanded into the near-infrared (nIR) wavelength region, raising the demands on atomic transition data. The interpretation of the observed spectra largely relies on theoretical results, and progress towards the production of accurate theoretical data must continuously be made. Spectrum calculations that target multiple atomic states at the same time are by nomeans trivial. Further, numerous atomic systems involve Rydberg series,which are associated with additional difficulties. In this work, we demonstrate how the challenges in the computations of Rydberg series can be handled in large-scale multiconfiguration Dirac-Hartree-Fock (MCDHF) and relativistic configuration interaction (RCI) calculations. By paying special attention to the construction of the radial orbital basis that builds the atomic state functions, transition data that are weakly sensitive to the choice of gauge can be obtained. Additionally, we show that the Babushkin gauge should not always be considered as the preferred gauge, and that, in the computations of transition data involving Rydberg series, the Coulomb gauge could be more appropriate for the analysis of astrophysical spectra. To illustrate the above, results from computations of transitions involving Rydberg series in the astrophysically important C IV and C III ions are presented and analyzed.</p>}},
  author       = {{Papoulia, Asimina and Ekman, Jörgen and Gaigalas, Gediminas and Godefroid, Michel and Gustafsson, Stefan and Hartman, Henrik and Li, Wenxian and Radžiute, Laima and Rynku, Pavel and Schiffmann, Sacha and Wang, Kai and Jönsson, Per}},
  issn         = {{2218-2004}},
  keywords     = {{Babushkin gauge; Coulomb gauge; Electric dipole transitions; Infrared spectra; Length formVelocity form; Multiconfiguration methods; Rydberg series; Rydberg states; Spectrum calculations; Transition rates}},
  language     = {{eng}},
  number       = {{4}},
  publisher    = {{MDPI AG}},
  series       = {{Atoms}},
  title        = {{Coulomb (Velocity) Gauge Recommended in Multiconfiguration Calculations of Transition Data Involving Rydberg Series}},
  url          = {{http://dx.doi.org/10.3390/atoms7040106}},
  doi          = {{10.3390/atoms7040106}},
  volume       = {{7}},
  year         = {{2019}},
}