The nuclear electric quadrupole moment of copperElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp00706a

The nuclear electric quadrupole moment (NQM) of the 63 Cu nucleus was determined from an indirect approach by combining accurate experimental nuclear quadrupole coupling constants (NQCCs) with relativistic Dirac-Coulomb coupled cluster calculations of the electric field gradient (EFG). The data obtained at the highest level of calculation, DC-CCSD-T, from 14 linear molecules containing the copper atom give rise to an indicated NQM of −198(10) mbarn. Such result slightly deviates from the previously accepted standard value given by the muonic method, −220(15) mbarn, although the error bars are superimposed. A new nuclear electric quadrupole moment was determined for the 63 Cu nucleus by means of a linear regression analysis of experimental nuclear electric quadrupole constants against electric field gradients obtained from relativistic calculations at several levels, which suggests a revision of the currently accepted standard value for this property.