Configuration–Interaction Perturbation Theory Calculations of Pu II

Savukov, Igor

doi:10.3390/atoms8030039

Configuration–Interaction Perturbation Theory Calculations of Pu II

Journal Article · Thu Jul 30 00:00:00 EDT 2020 · Atoms

DOI:https://doi.org/10.3390/atoms8030039· OSTI ID:1807863

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

Configuration–interaction perturbation theory (CI–PT) is applied to calculations of low-energy states of Pu II. This ion is quite challenging due to a large number of possible determinants arising from seven valence electrons and strong relativistic effects. The CI–PT calculations agree with experiments for the energies and g-factors for many low-energy states that allowed positive identification of the theoretical levels. Isotope shifts were also used to aid in identification, and, in case of the odd states, fitting with three independent parameters was used to match theoretical isotope shifts to the experimental values with good accuracy. The CI–PT approach tested here on the Pu II ion can be generally used to calculate properties of many complex atoms, including U I that can find application in fundamental and applied science.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1807863

Report Number(s):: LA-UR--20-22483

Journal Information:: Atoms, Journal Name: Atoms Journal Issue: 3 Vol. 8; ISSN 2218-2004

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

References (25)

Relativistic correlating basis sets for actinide atoms from90Th to103Lr Noro, Takeshi; Sekiya, Masahiro; Osanai, You Journal of Computational Chemistry, Vol. 28, Issue 16 https://doi.org/10.1002/jcc.20537	journal	January 2007
Calculated ionization potentials for multiply charged ions Carlson, Thomas A.; Nestor, C. W.; Wasserman, Neil Atomic Data and Nuclear Data Tables, Vol. 2 https://doi.org/10.1016/S0092-640X(70)80005-5	journal	December 1970
Remote material analysis of nuclear power station steam generator tubes by laser-induced breakdown spectroscopy Whitehouse, A. I.; Young, J.; Botheroyd, I. M. Spectrochimica Acta Part B: Atomic Spectroscopy, Vol. 56, Issue 6, p. 821-830 https://doi.org/10.1016/S0584-8547(01)00232-4	journal	June 2001
Systematic calculation of total atomic energies of ground state configurations Rodrigues, G. C.; Indelicato, P.; Santos, J. P. Atomic Data and Nuclear Data Tables, Vol. 86, Issue 2 https://doi.org/10.1016/j.adt.2003.11.005	journal	March 2004
New relativistic ANO basis sets for actinide atoms Roos, Björn O.; Lindh, Roland; Malmqvist, Per-Åke Chemical Physics Letters, Vol. 409, Issue 4-6 https://doi.org/10.1016/j.cplett.2005.05.011	journal	June 2005
Evaluation of laser-induced breakdown spectroscopy analysis potential for addressing radiological threats from a distance Gaona, I.; Serrano, J.; Moros, J. Spectrochimica Acta Part B: Atomic Spectroscopy, Vol. 96 https://doi.org/10.1016/j.sab.2014.04.003	journal	June 2014
Laser ablation absorption spectroscopy for isotopic analysis of plutonium: Spectroscopic properties and analytical performance Miyabe, M.; Oba, M.; Jung, K. Spectrochimica Acta Part B: Atomic Spectroscopy, Vol. 134 https://doi.org/10.1016/j.sab.2017.05.008	journal	August 2017
Étude du plutonium par spectroscopie à haute résolution: I. – Contribution à la classification du spectre d’arc Gerstenkorn, Simon Annales de Physique, Vol. 13, Issue 7 https://doi.org/10.1051/anphys/196213070367	journal	January 1962
Energy‐adjusted pseudopotentials for the actinides. Parameter sets and test calculations for thorium and thorium monoxide Küchle, W.; Dolg, M.; Stoll, H. The Journal of Chemical Physics, Vol. 100, Issue 10 https://doi.org/10.1063/1.466847	journal	May 1994
Theoretical prediction of the second to fourth actinide ionization potentials Cao, Xiaoyan; Dolg, Michael Molecular Physics, Vol. 101, Issue 7 https://doi.org/10.1080/0026897021000046807	journal	April 2003
Theoretical radiative lifetimes of levels in singly ionized lanthanum Kułaga-Egger, D.; Migdałek, J. Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 42, Issue 18 https://doi.org/10.1088/0953-4075/42/18/185002	journal	September 2009
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
Ab Initio Calculation of Screening Effects on \| ψ ( 0 ) \| 2 for Heavy Atoms Wilson, M. Physical Review, Vol. 176, Issue 1 https://doi.org/10.1103/PhysRev.176.58	journal	December 1968
*Ab initio* pseudopotential and density-functional all-electron study of ionization and excitation energies of actinide atoms Liu, Wenjian; Küchle, Wolfgang; Dolg, Michael Physical Review A, Vol. 58, Issue 2 https://doi.org/10.1103/PhysRevA.58.1103	journal	August 1998
Calculation of isotope shifts for cesium and francium Dzuba, V. A.; Johnson, W. R.; Safronova, M. S. Physical Review A, Vol. 72, Issue 2 https://doi.org/10.1103/PhysRevA.72.022503	journal	August 2005
Relativistic configuration interaction plus linearized-coupled-cluster calculations of U 2 + energies, g factors, transition rates, and lifetimes Savukov, I.; Safronova, U. I.; Safronova, M. S. Physical Review A, Vol. 92, Issue 5 https://doi.org/10.1103/PhysRevA.92.052516	journal	November 2015
Combining configuration interaction with perturbation theory for atoms with a large number of valence electrons Dzuba, V. A.; Berengut, J. C.; Harabati, C. Physical Review A, Vol. 95, Issue 1 https://doi.org/10.1103/PhysRevA.95.012503	journal	January 2017
Configuration-interaction many-body perturbation theory for La ii electric-dipole transition probabilities Savukov, Igor M.; Anisimov, Petr M. Physical Review A, Vol. 99, Issue 3 https://doi.org/10.1103/PhysRevA.99.032507	journal	March 2019
Exponential Increase of Energy Level Density in Atoms: Th and Th II Dzuba, V. A.; Flambaum, V. V. Physical Review Letters, Vol. 104, Issue 21 https://doi.org/10.1103/PhysRevLett.104.213002	journal	May 2010
Preliminary Classification of the Singly Ionized Plutonium Atom (Pu II) McNally, J. R.; Griffin, P. M. Journal of the Optical Society of America, Vol. 49, Issue 2 https://doi.org/10.1364/JOSA.49.000162	journal	January 1959
Ground State of the First Spectrum of Plutonium (Pu i), from an Analysis of Its Atomic Spectrum Bovey, L.; Gerstenkorn, S. Journal of the Optical Society of America, Vol. 51, Issue 5 https://doi.org/10.1364/JOSA.51.000522	journal	January 1961
Theoretical Treatment of the Energy Differences between fqd^1s^2 and fq^+1s^2 Electron Configurations for Lanthanide and Actinide Atomic Vapors* Nugent, L. J.; Vander Sluis, K. L. Journal of the Optical Society of America, Vol. 61, Issue 8 https://doi.org/10.1364/JOSA.61.001112	journal	January 1971
Energies of the Electronic Configurations of the Singly, Doubly, and Triply Ionized Lanthanides and Actinides Brewer, Leo Journal of the Optical Society of America, Vol. 61, Issue 12 https://doi.org/10.1364/JOSA.61.001666	journal	January 1971
Correlation of isotope shifts with \|ψ(0)\|^2 for actinide configurations* Rajnak, K.; Fred, Mark Journal of the Optical Society of America, Vol. 67, Issue 10 https://doi.org/10.1364/JOSA.67.001314	journal	January 1977
Determination of Impurities in Uranium and Plutonium Dioxides by Laser-Induced Breakdown Spectroscopy Fichet, P.; Mauchien, P.; Moulin, C. Applied Spectroscopy, Vol. 53, Issue 9 https://doi.org/10.1366/0003702991947892	journal	September 1999

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74 ATOMIC AND MOLECULAR PHYSICS
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Configuration–Interaction Perturbation Theory Calculations of Pu II

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