Accurate nuclear quadrupole moments of the gallium isotopes 69Ga and 71Ga within the PCNQM model

Accurate non-relativistic, Douglas–Kroll and Dirac–Fock correlated calculations of the electric field gradient of 69Ga and 71Ga in GaF are presented using the point-charge model of the nuclear quadrupole moment (PCNQM). The resulting nuclear quadrupole moments of 165.0(8) mb for 69Ga and 104.0(8) mb for 71Ga should be more accurate than the current standard values. Since the PCNQM method allows for an arbitrary complexity of the wavefunction without calculating the corresponding expectation values the error of the picture change using the Douglas–Kroll wavefunction can be estimated.