Nuclear magnetic resonance parameters in Zn2, Cd2 and Hg2 dimers: relativistic calculations

Abstract

AbstractThe potential energy curves and the NMR properties: nuclear spin–spin coupling constants and nuclear shielding constants have been calculated for Zn2, Cd2 and Hg2 dimers using density functional theory. The calculations have been carried out using the relativistic four-component Dirac–Coulomb Hamiltonian, and, in the case of energy curves, also relativistic effective core potentials. In case of NMR parameters, the relativistic effects turned out to be critically important even for the lightest dimer, Zn2. The importance of the spin–orbit coupling depends on the internuclear distance: these effects tend to be significant for short internuclear distances.