charge distribution effects in the solution chemistry of polyatomic ions

The distribution of charge within polyatomic ions determined in ab initio quantum chemical calculations is used to describe the solution chemistry of these species in more detail. Two examples are considered in this paper. The solvation of small polyatomic ions such as nitrate and perchlorate is considered with respect to the MSA model for ion solvation. The second example involves a consideration of double layer effects for transition metal complexes undergoing electron transfer in the double layer.