Ab initio electronic factors of the $A$ and $B$ hyperfine structure constants for the $5{s}^{2}5p6s^{1,3}P_{1}^{o}$ states in Sn i

Ab initio electronic factors of the $A$ and $B$ hyperfine structure constants for the $5 s^{2} 5 p 6 s {}^{1, 3}P_{1}^{o}$ states in Sn i

Asimina Papoulia, Sacha Schiffmann, Jacek Bieroń, Gediminas Gaigalas, Michel Godefroid, Zoltán Harman, Per Jönsson, Natalia S. Oreshkina, Pekka Pyykkö, and Ilya I. Tupitsyn

Phys. Rev. A 103, 022815 – Published 12 February 2021

Abstract

Large-scale ab initio calculations of the electronic contribution to the electric quadrupole hyperfine constant $B$ were performed for the $5 s^{2} 5 p 6 s^{1, 3} P_{1}^{o}$ excited states of neutral tin. To probe the sensitivity of $B$ to different electron correlation effects, three sets of variational multiconfiguration Dirac-Hartree-Fock and relativistic configuration interaction calculations employing different strategies were carried out. In addition, a fourth set of calculations was based on the configuration interaction Dirac-Fock-Sturm theory. For the $5 s^{2} 5 p 6 s {}^{1}P_{1}^{o}$ state, the final value of $B / Q = 703 (50)$ MHz/b differs by $0.4 %$ from the one recently used by Yordanov et al. [Commun. Phys. 3, 107 (2020)] to extract the nuclear quadrupole moments $Q$ for tin isotopes in the range ${}^{117 - 131}{Sn}$ from collinear laser spectroscopy measurements. Efforts were made to provide a realistic theoretical uncertainty for the final $B / Q$ value of the $5 s^{2} 5 p 6 s {}^{1}P_{1}^{o}$ state based on statistical principles and on correlation with the electronic contribution to the magnetic dipole hyperfine constant $A$ .

Received 22 July 2020
Revised 18 December 2020
Accepted 11 January 2021

DOI:https://doi.org/10.1103/PhysRevA.103.022815

Physics Subject Headings (PhySH)

Atomic & molecular structure Electron correlation calculations for atoms & ions Fine & hyperfine structure

Atomic, Molecular & Optical

Authors & Affiliations

Asimina Papoulia ^1,2,*,†, Sacha Schiffmann ^2,3,*,‡, Jacek Bieroń ⁴, Gediminas Gaigalas⁵, Michel Godefroid ³, Zoltán Harman⁶, Per Jönsson¹, Natalia S. Oreshkina ^6,§, Pekka Pyykkö⁷, and Ilya I. Tupitsyn⁸

¹Department of Materials Science and Applied Mathematics, Malmö University, SE-20506 Malmö, Sweden
²Division of Mathematical Physics, Department of Physics, Lund University, SE-22100 Lund, Sweden
³Spectroscopy, Quantum Chemistry and Atmospheric Remote Sensing (SQUARES), CP160/09, Université libre de Bruxelles (ULB), 1050 Brussels, Belgium
⁴Instytut Fizyki Teoretycznej, Uniwersytet Jagielloński, ul. prof. Stanisława Łojasiewicza 11, Kraków, Poland
⁵Institute of Theoretical Physics and Astronomy, Vilnius University, Saulėtekio av. 3, LT-10222, Vilnius, Lithuania
⁶Max Planck Institute for Nuclear Physics, Saupfercheckweg 1, 69117 Heidelberg, Germany
⁷Department of Chemistry, University of Helsinki, PO Box 55 (A. I. Virtasen aukio 1), FIN-00014 Helsinki, Finland
⁸Department of Physics, St. Petersburg State University, 198504 St. Petersburg, Russia

^*These authors contributed equally to this work.
^†asimina.papoulia@mau.se
^‡saschiff@ulb.ac.be
^§natalia.oreshkina@mpi-hd.mpg.de

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Issue

Vol. 103, Iss. 2 — February 2021

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