Molecular structure monatomic ions

For ionic as for molecular solutes (Section III.3), some studies have applied the discrete molecular model to the solvent in the immediate environment of the solute, and treated the remainder as a continuum. This can in principle help to deal with the problem of inner-shell structure as well as that of long-range effects. Thus Straatsma and Berendsen used the Bom equation to correct simulation-obtained free energies of hydration for six monatomic ions.174 This helped in some instances but not in others. 

The U022+ ion has a O-U-O linear geometry, with a U-0 distance of 1.8 A. Unlike the monatomic cations and molecular anions whose structural conformities with their respective counterpart in calcite lead to substitutional incorporation, the U022+ ion does... 

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