Nuclear electric quadrupole moment of gold

Abstract

The nuclear quadrupole moment for Au197 has been determined on the base of the state-of-art relativistic molecular calculations. The experimental shifts in the nuclear coupling constants in the series of molecules AuF, XeAuF, KrAuF, ArAuF, (OC)AuF, and AuH have been combined with highly accurate determinations of the electric field gradient (EFG) at the gold nucleus, obtained by molecular relativistic Dirac-Coulomb-Gaunt Hartree-Fock calculations. The electronic correlation contribution to the EFG is included with the CCSD(T) and CCSD-T approaches, also in the four-component framework, using a finite-difference method. In order to estimate the accuracy of their approach the authors have thor..