Electric field gradient and electronic properties of crown thioether compounds

We compare published TDPAC experiments on ¹¹¹Cd in the crown thioether C₆H₁₂S₃AgCl with ab-initio electronic structure calculations performed within the framework of the Density Functional Theory using the Projector Augmented Wave method. We conclude from this comparison that the Cd atom at the very moment of the TDPAC experiment is positively charged, and we point out to a methodological difference between reproducing experimental electric-field gradients in molecules versus solid metals.