Effect of ionic charge on energy contributions to the interaction of an ion with a polar molecule: ab initio calculations for M⋯H2O (M = Mg,Mg+, Mg2+, Ca,Ca+, Ca2+) |
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Authors: | E. Kochanski J. Prissette |
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Affiliation: | E.R. No. 139 du CNRS, Institut Le Bel, Université Louis Pasteur, 67000-Strasbourg, France |
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Abstract: | For M?H2O (M = Mg, Mg+, Mg2+, Ca, Ca+, Ca2+) various energy contributions (first-order, induction and charge-transfer, dispersion) are compared. Near the minimum, stability due to the first-order energy decreases and that due to dispersion increases from M2+ to M0. For M2+, dispersion represents only 1–7% of the total energy; it may reach 25% with M+ and is largely responsible for stability of the neutral complex. |
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