Metal atoms have second and higher ionization potentials (IP) that are larger than that of water, resulting in the Coulombic explosion of the first few [M(H2O)n]+q (q = 2) clusters as the M+ + (H2O)n+ energy levels are energetically more stable than the M2+ + (H2O)n ones for small n.  We present a theoretical study of the various electronic states involved in the sequential hydration of the Ca2+, Mg2+ and Al3+ cations with up to six water molecules that explains the stabilization of multi-charged metal cations M+q (q = 2) in an aqueous solution.

Mechanism of the stabilization of multicharged metal cations in an aqueous solution: A case study of the microhydration of Mg2+, Ca2+ and Al3+

246th National Meeting (2013)

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