Ab initio calculations of hyperfine structures of zinc and evaluation of the nuclear quadrupole moment $Q(^{67}{\rm Zn})$

TL;DR

This study uses advanced ab initio computational methods to calculate hyperfine structures of zinc and accurately determine the nuclear quadrupole moment of zinc-67, providing improved theoretical and experimental insights.

Contribution

It introduces a combined relativistic and non-relativistic computational approach to determine nuclear quadrupole moments with quantified uncertainties.

Findings

Calculated nuclear quadrupole moment Q(^{67}Zn) = 0.122(10) b

Estimated error bar using eleven different methods

Provided improved hyperfine structure constants for zinc states

Abstract

The relativistic multiconfiguration Dirac-Hartree-Fock (MCDHF) and the non-relativistic multiconfiguration Hartree-Fock (MCHF) methods have been employed to calculate the magnetic dipole and electric quadrupole hyperfine structure constants of zinc. The calculated electric field gradients for the $ 4s 4p \,\, ^3 \! P^o_{1} $ and $ 4s 4p \,\, ^3 \! P^o_{2} $ states, together with experimental values of the electric quadrupole hyperfine structure constants, made it possible to extract a nuclear electric quadrupole moment $ Q(^{67}{\rm Zn}) = 0.122(10) $ b. The error bar has been evaluated in a quasi-statistical approach - the calculations had been carried out with eleven different methods, and then the error bar has been estimated from the differences between the results obtained with those methods.