CI+MBPT calculations of Ar I energies, g factors, and transition line strengths
Abstract
Excited states of noble gas atoms present certain challenges to atomic theory for several reasons: first, relativistic effects are important and LS coupling is not optimal; second, energy intervals can be quite small, leading to strong mixing of states; third, manybody perturbation theory for hole states does not converge well. Previously, some attempts were made to solve this problem, using for example the allorder coupledcluster approach and particlehole configurationinteraction manybody perturbation theory (CIMBPT) with modified denominators. However, while these approaches were promising, the accuracy was still limited. In this study, we calculate Ar I energies, g factors, and transition amplitudes using ab initio CIMBPT with eight valence electrons to avoid the problem of slow convergence of MBPT due to strong interaction between 3p and 3s states. We also included in CI many dominant states obtained by double excitations of the ground state configuration. Thus perturbation corrections were needed only for 1s, 2s, 2p core electrons nonincluded in valencevalence CI, which are quite small. We found that energy, g factors, and electric dipole matrix elements are in reasonable agreement with experiments. It is noteworthy that the theory agreed well with accurately measured g factors. Finally, experimental oscillator strengths have large uncertainty,more »
 Authors:

 Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
 Publication Date:
 Research Org.:
 Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
 Sponsoring Org.:
 USDOE
 OSTI Identifier:
 1475359
 Report Number(s):
 LAUR1820021
Journal ID: ISSN 09534075
 Grant/Contract Number:
 AC5206NA25396
 Resource Type:
 Accepted Manuscript
 Journal Name:
 Journal of Physics. B, Atomic, Molecular and Optical Physics
 Additional Journal Information:
 Journal Volume: 51; Journal Issue: 6; Journal ID: ISSN 09534075
 Publisher:
 IOP Publishing
 Country of Publication:
 United States
 Language:
 English
 Subject:
 74 ATOMIC AND MOLECULAR PHYSICS; Ar I; oscillator strengths; gfactors; CIMBPT; energy levels
Citation Formats
Savukov, I. M. CI+MBPT calculations of Ar I energies, g factors, and transition line strengths. United States: N. p., 2018.
Web. doi:10.1088/13616455/aaac0d.
Savukov, I. M. CI+MBPT calculations of Ar I energies, g factors, and transition line strengths. United States. https://doi.org/10.1088/13616455/aaac0d
Savukov, I. M. Wed .
"CI+MBPT calculations of Ar I energies, g factors, and transition line strengths". United States. https://doi.org/10.1088/13616455/aaac0d. https://www.osti.gov/servlets/purl/1475359.
@article{osti_1475359,
title = {CI+MBPT calculations of Ar I energies, g factors, and transition line strengths},
author = {Savukov, I. M.},
abstractNote = {Excited states of noble gas atoms present certain challenges to atomic theory for several reasons: first, relativistic effects are important and LS coupling is not optimal; second, energy intervals can be quite small, leading to strong mixing of states; third, manybody perturbation theory for hole states does not converge well. Previously, some attempts were made to solve this problem, using for example the allorder coupledcluster approach and particlehole configurationinteraction manybody perturbation theory (CIMBPT) with modified denominators. However, while these approaches were promising, the accuracy was still limited. In this study, we calculate Ar I energies, g factors, and transition amplitudes using ab initio CIMBPT with eight valence electrons to avoid the problem of slow convergence of MBPT due to strong interaction between 3p and 3s states. We also included in CI many dominant states obtained by double excitations of the ground state configuration. Thus perturbation corrections were needed only for 1s, 2s, 2p core electrons nonincluded in valencevalence CI, which are quite small. We found that energy, g factors, and electric dipole matrix elements are in reasonable agreement with experiments. It is noteworthy that the theory agreed well with accurately measured g factors. Finally, experimental oscillator strengths have large uncertainty, so in some cases we made a comparison with average values.},
doi = {10.1088/13616455/aaac0d},
journal = {Journal of Physics. B, Atomic, Molecular and Optical Physics},
number = 6,
volume = 51,
place = {United States},
year = {2018},
month = {1}
}
Web of Science
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