Relativistic effects on the nuclear magnetic shielding in the MF (M=Cu, Ag, Au) series

Relativistic effects on the nuclear magnetic shielding sigma(M) of the series of diatomics MF (M=Cu, Ag, Au) are calculated and analyzed using the Dirac-Hartree-Fock (DHF) method in the random phase approximation (RPA). Significant differences due to relativistic effects on the shielding constant sigma(M) are found in this series of atoms. The high electronegativity of the fluorine atom works in conjunction with the spin-orbit coupling to increase the calculated value for sigma(Au). An unusually large diamagnetic contribution to the shielding constant is observed. Nonrelativistic nuclear magnetic shielding [sigma(NR)(M)] shows very good linear correlation with the nuclear charge (Z) of the metal, while the relativistic shielding [sigma(rel)(M)] varies as Z(2.26).