Permanent electric dipole moments of alkaline-earth-metal monofluorides: Interplay of relativistic and correlation effects

Abstract

The interplay of the relativistic and correlation effects in the permanent electric dipole moments of the X 2Σ+ electronic ground states of the alkaline-earth-metal monofluorides (BeF, MgF, CaF, SrF, and BaF) has been studied using a relativistic coupled cluster method. The calculations were carried out using double, triple, and quadruple zeta basis sets, and with no core orbitals frozen. The results are compared with those of other calculations available in the literature and with experiments. The correlation trends in the permanent electric dipole moments of these molecules are discussed in detail. This information will be useful in throwing light on the interplay between relativistic and correlation effects of other properties that are relevant to fundamental physics.