<i>Ab initio</i> electronic factors of the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>A</mml:mi></mml:math> and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>B</mml:mi></mml:math> hyperfine structure constants for the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mn>5</mml:mn><mml:msup><mml:mi>s</mml:mi><mml:mn>2</mml:mn></mml:msup><mml:mn>5</mml:mn><mml:mi>p</mml:mi><mml:mn>6</mml:mn><mml:mi>s</mml:mi><mml:mrow/><mml:mmultiscripts><mml:mi>P</mml:mi><mml:mn>1</mml:mn><mml:mi>o</mml:mi><mml:mprescripts/><mml:none/><mml:mrow><mml:mn>1</mml:mn><mml:mo>,</mml:mo><mml:mn>3</mml:mn></mml:mrow></mml:mmultiscripts></mml:mrow></mml:math> states in Sn i
Asimina Papoulia, Sacha Schiffmann, Jacek Bieroń, Gediminas Gaigalas, Michel Godefroid, Zoltán Harman, Per Jönsson, Natalia S. Oreshkina, Pekka Pyykkö, I. I. Tupitsyn
Abstract
Large-scale ab initio calculations of the electronic contribution to the electric quadrupole hyperfine constant $B$ were performed for the $5{s}^{2}5p6s{\phantom{\rule{0.28em}{0ex}}}^{1,3}{P}_{1}^{\mathrm{o}}$ 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 $5{s}^{2}5p6s\phantom{\rule{0.28em}{0ex}}^{1}P_{1}^{\mathrm{o}}$ 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 $^{117\ensuremath{-}131}\mathrm{Sn}$ from collinear laser spectroscopy measurements. Efforts were made to provide a realistic theoretical uncertainty for the final $B/Q$ value of the $5{s}^{2}5p6s\phantom{\rule{0.28em}{0ex}}^{1}P_{1}^{\mathrm{o}}$ state based on statistical principles and on correlation with the electronic contribution to the magnetic dipole hyperfine constant $A$.