Ab initio electronic factors of the A and B hyperfine structure constants for the 5s25p6s 1,3P10 states in Sn I

Large-scale ab initio calculations of the electronic contribution to the electric quadrupole hyperfine constant B were performed for the 5s(2)5p6s( 1,3)P(1)(0)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 5s(2)5p6s( 1)P(1)(0) 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 Sn117-131 from collinear laser spectroscopy measurements. Efforts were made to provide a realistic theoretical uncertainty for the final B/Q value of the 5s(2)5p6s( 1)P(1)(0) state based on statistical principles and on correlation with the electronic contribution to the magnetic dipole hyperfine constant A.

Automated summary

Large-scale ab initio calculations were performed to study the electronic contribution to the electric quadrupole hyperfine constant B for the excited states of neutral tin. Various calculation strategies were tested to examine the sensitivity of B to different electron correlation effects. The final B/Q value for the 5s(2)5p6s( 1)P(1)(0) state was determined with a realistic theoretical uncertainty, providing important insights for further research on tin isotopes.