Accurate determination of the nuclear quadrupole moment of xenon from the molecular method

This study provides a new determination of the nuclear electric quadrupole moment (NQM) for 131 Xe, which is achieved by the molecular method. Dirac-Coulomb Coupled Cluster calculations with a Gaunt correction (DC+G-CC) of electric field gradients (EFGs) and experimental nuclear quadrupole coupling constants of six molecular systems (XeH + , XeCuF, XeCuCl, XeAgF, XeAgCl and XeAuF) were considered. The best NQM obtained by our DC+G-CCSD-T EFGs was −114.6(1.1) mbarn, which is recommended as the new reference value for this nuclide given the high level electron structure calculations done here.