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Issue 15, 2014
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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+

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Abstract

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) gas phase clusters as the M+(q−1) + (H2O)n+ or MOH+(q−1) + H3O+(H2O)n−2 energy levels are energetically more stable than the Mq+ + (H2O)n ones for small n. We present a theoretical analysis of the various electronic states arising from the sequential hydration of the Ca2+, Mg2+ and Al3+ cations with up to six water molecules. Our results quantify the relative shift of those electronic states with the degree of solvation, identify their complex interaction with other states arising from different dissociation channels and shed light on the mechanism behind the energetic stabilization of the multi-charged hydrated M+q(H2O)n complexes observed in aqueous solution with respect to the water ionization products.

Graphical abstract: 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+

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Publication details

The article was received on 28 Aug 2013, accepted on 28 Sep 2013 and first published on 04 Oct 2013


Article type: Communication
DOI: 10.1039/C3CP53636J
Citation: Phys. Chem. Chem. Phys., 2014,16, 6886-6892
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    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+

    E. Miliordos and S. S. Xantheas, Phys. Chem. Chem. Phys., 2014, 16, 6886
    DOI: 10.1039/C3CP53636J

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