Predicted NMR properties of noble gas hydride cations RgH+

The NMR shielding constants and, for the first time, the spin–spin coupling constants of Rg and H in RgH + compounds for Rg = Ne, Ar, Kr, Xe have been investigated by non-relativistic Hartree–Fock (HF) and relativistic Dirac–Hartree–Fock (DHF) methods. Electron-correlation effects have been furthermore calculated using SOPPA and CCSD at the non-relativistic level. The correlation effects are large on both parameters and opposite to the relativistic effects. The results indicate that both the relativistic and correlation effects need to be taken into account in a quantitative computations, especially in the case of the spin–spin coupling constants.