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Title: Elucidating the mechanism behind the stabilization of multi-charged metal cations in water: A case study of the electronic states of microhydrated Mg2+, Ca2+ and Al3+”

Metal atoms typically have second and higher ionization potentials (IPs) that are larger than the IP of water, resulting in the Coulombic explosion of the first few [M(H2O)n]+q (q ≥ 2) clusters as the M+ + (H2O)n + or MOH+ + H3O+(H2O)n energy levels are energetically more stable than the M2+ + (H2O)n ones for small n. We present a theoretical analysis of the various electronic states correlating with the above channels that are involved in the sequential hydration of the Ca2+, Mg2+ and Al3+ cations with up to six water molecules that, for the first time, quantifies their relative shift with the degree of solvation accounting for the observed stabilization of those multi-charged metal cations in an aqueous solution. *
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Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Chemistry Chemical Physics. PCCP, 16(15):6886-6892
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
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Country of Publication:
United States