Coupled cluster study of NMR shielding of alkali metal ions in water complexes and magnetic moments of alkali metal nuclei

摘要

Coupled cluster calculations of NMR shielding constants of alkali metal ions in water complexes are described. Adding to these benchmark values the relativistic corrections we obtain the final estimates of the shielding of solvated alkali metal ions. The results confirm with good accuracy the available absolute shielding scales of alkali metal ions. New values of magnetic dipole moments of alkali metal nuclei are derived by utilizing standardized alkali metal to proton resonance frequency ratios, and much better agreement with nuclear magnetic moments measured in atomic beam experiments is reached.