CI+MBPT calculations of Ar I energies, g factors, and transition line strengths

Savukov, I. M.

doi:10.1088/1361-6455/aaac0d

Title: CI+MBPT calculations of Ar I energies, g factors, and transition line strengths

Journal Article · Wed Jan 31 00:00:00 EST 2018 · Journal of Physics. B, Atomic, Molecular and Optical Physics

DOI:https://doi.org/10.1088/1361-6455/aaac0d· OSTI ID:1475359

^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

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, many-body perturbation theory for hole states does not converge well. Previously, some attempts were made to solve this problem, using for example the all-order coupled-cluster approach and particle-hole configuration-interaction many-body perturbation theory (CI-MBPT) 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 CI-MBPT 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 non-included in valence-valence 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.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1475359

Report Number(s):: LA-UR-18-20021

Journal Information:: Journal of Physics. B, Atomic, Molecular and Optical Physics, Vol. 51, Issue 6; ISSN 0953-4075

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 1 work

Citation information provided by
Web of Science

References (29)

Accurate calculations of energies and oscillator strengths for light neon-like ions Savukov, I. M. Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 36, Issue 24 https://doi.org/10.1088/0953-4075/36/24/003	journal	November 2003
Multiconfiguration Dirac-Hartree-Fock energy levels, oscillator strengths, transition probabilities, hyperfine constants and Landé g-factor of intermediate Rydberg series in neutral argon atom Salah, Wa’el; Hassouneh, Ola The European Physical Journal Plus, Vol. 132, Issue 4 https://doi.org/10.1140/epjp/i2017-11436-6	journal	April 2017
Calculation of parity non-conservation in thallium Dzuba, V. A.; Flambaum, V. V.; Silvestrov, P. G. Journal of Physics B: Atomic and Molecular Physics, Vol. 20, Issue 14 https://doi.org/10.1088/0022-3700/20/14/005	journal	July 1987
Transition probabilities in the spectra of Ne i, Ar i, and Kr i Lilly, R. A. Journal of the Optical Society of America, Vol. 66, Issue 3 https://doi.org/10.1364/josa.66.000245	journal	January 1976
Optische �bergangswahrscheinlichkeiten der Konfigurationen 3p 5 4s?3p 5 5p des Argon I Wende, B. Zeitschrift f�r Physik, Vol. 213, Issue 4 https://doi.org/10.1007/bf01385480	journal	August 1968
Summation of the perturbation theory high order contributions to the correlation correction for the energy levels of the caesium atom Dzuba, V. A.; Flambaum, V. V.; Sushkov, O. P. Physics Letters A, Vol. 140, Issue 9 https://doi.org/10.1016/0375-9601(89)90129-1	journal	October 1989
Mesures par résonance magnétique de durées de vie et de facteurs de Landé de niveaux excités d'atomes d'argon et de xénon Chenevier, M.; Moskowitz, P. A. Journal de Physique, Vol. 35, Issue 5 https://doi.org/10.1051/jphys:01974003505040100	journal	January 1974
The relativistic open shell coupled cluster method: Direct calculation of excitation energies in the Ne atom Ilyabaev, Ephraim; Kaldor, Uzi The Journal of Chemical Physics, Vol. 97, Issue 11 https://doi.org/10.1063/1.463416	journal	December 1992
Landé $g_{J}$ values in atomic argon: A measurement of the ratio $g_{J} {(2 p}_{9} {) / g}_{J} {(1 s}_{5})$ by saturation spectroscopy Brandenberger, J. R. Physical Review A, Vol. 60, Issue 2 https://doi.org/10.1103/physreva.60.1336	journal	August 1999
Relativistic energy levels, lifetimes, and transition probabilities for the sodium-like to argon-like sequences Froese Fischer, Charlotte; Tachiev, Georgio; Irimia, Andrei Atomic Data and Nuclear Data Tables, Vol. 92, Issue 5 https://doi.org/10.1016/j.adt.2006.03.001	journal	September 2006
Parametric CI+MBPT calculations of Th I energies and g -factors for even states Savukov, I. M. Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 50, Issue 16 https://doi.org/10.1088/1361-6455/aa8017	journal	July 2017
Core-valence correlations for atoms with open shells Dzuba, V. A.; Flambaum, V. V. Physical Review A, Vol. 75, Issue 5 https://doi.org/10.1103/physreva.75.052504	journal	May 2007
Theoretical transition probabilities and lifetimes in Kr I and Xe I spectra Aymar, M.; Coulombe, M. Atomic Data and Nuclear Data Tables, Vol. 21, Issue 6 https://doi.org/10.1016/0092-640x(78)90007-4	journal	June 1978
Relativistic many-body calculations for the oscillator strengths of the resonance lines of neon, argon, krypton, and xenon Avgoustoglou, Euripides N.; Beck, Donald R. Physical Review A, Vol. 57, Issue 6 https://doi.org/10.1103/physreva.57.4286	journal	June 1998
Absolute optical oscillator strengths for the electronic excitation of atoms at high resolution. III. The photoabsorption of argon, krypton, and xenon Chan, W. F.; Cooper, G.; Guo, X. Physical Review A, Vol. 46, Issue 1 https://doi.org/10.1103/physreva.46.149	journal	July 1992
Transition Probabilities in the Ar i Spectrum* Garstang, R. H.; Van Blerkom, Janet Journal of the Optical Society of America, Vol. 55, Issue 9 https://doi.org/10.1364/josa.55.001054	journal	January 1965
Theoretical energies and transition probabilities of argon Savukov, I. M. Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 36, Issue 10 https://doi.org/10.1088/0953-4075/36/10/310	journal	May 2003
Relativistic many-body calculations of [2 $p^{5}$ 3 s ] excited-state energy levels for neonlike ions Avgoustoglou, E.; Johnson, W. R.; Liu, Z. W. Physical Review A, Vol. 51, Issue 2 https://doi.org/10.1103/PhysRevA.51.1196	journal	February 1995
Mixed configuration-interaction and many-body perturbation-theory calculations of energies and oscillator strengths of $J = 1$ odd states of neon Savukov, I. M.; Johnson, W. R.; Berry, H. G. Physical Review A, Vol. 66, Issue 5 https://doi.org/10.1103/PhysRevA.66.052501	journal	November 2002
Ab initio oscillator strengths for transitions between $J = 1$ odd and $J = 1, 2$ even excited states of Ne I Savukov, I. M. Physical Review A, Vol. 67, Issue 2 https://doi.org/10.1103/PhysRevA.67.022502	journal	February 2003
Configuration-interaction many-body-perturbation-theory energy levels of four-valent Si i Savukov, I. M. Physical Review A, Vol. 91, Issue 2 https://doi.org/10.1103/PhysRevA.91.022514	journal	February 2015
Configuration-interaction plus many-body-perturbation-theory calculations of Si i transition probabilities, oscillator strengths, and lifetimes Savukov, I. M. Physical Review A, Vol. 93, Issue 2 https://doi.org/10.1103/PhysRevA.93.022511	journal	February 2016
Calculation of isotope shifts and relativistic shifts in C I, C II, C III, and C IV Berengut, J. C.; Flambaum, V. V.; Kozlov, M. G. Physical Review A, Vol. 73, Issue 1 https://doi.org/10.1103/PhysRevA.73.012504	journal	January 2006
Calculation of the energy levels of Ge, Sn, Pb, and their ions in the $V^{N - 4}$ approximation Dzuba, V. A. Physical Review A, Vol. 71, Issue 6 https://doi.org/10.1103/PhysRevA.71.062501	journal	June 2005
Relativistic all-order calculations of Th, ${Th}^{+}$ , and ${Th}^{2 +}$ atomic properties Safronova, M. S.; Safronova, U. I.; Clark, Charles W. Physical Review A, Vol. 90, Issue 3 https://doi.org/10.1103/PhysRevA.90.032512	journal	September 2014
Combination of the many-body perturbation theory with the configuration-interaction method Dzuba, V. A.; Flambaum, V. V.; Kozlov, M. G. Physical Review A, Vol. 54, Issue 5 https://doi.org/10.1103/PhysRevA.54.3948	journal	November 1996
Spectroscopy and Collision Theory. II. The Ar Absorption Spectrum Lee, Chia-Ming; Lu, K. T. Physical Review A, Vol. 8, Issue 3 https://doi.org/10.1103/PhysRevA.8.1241	journal	September 1973
Transition Probabilities in the Spectra of Ne i, Ar i, and Kr i* Murphy, Peter W. Journal of the Optical Society of America, Vol. 58, Issue 9 https://doi.org/10.1364/josa.58.001200	journal	January 1968
Core-valence correlations for atoms with open shells Dzuba, V. A.; Flambaum, V. V. arXiv https://doi.org/10.48550/arxiv.physics/0703121	text	January 2007