The role of nonadditive effects in the second hydration shell of Mg2+ and Ca2+. A molecular orbital study of the three-body potential energy surface
- 15 August 1984
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 81 (4) , 1894-1900
- https://doi.org/10.1063/1.447862
Abstract
Here we continue [J. Chem. Phys. 76, 5404 (1982)] a quantum mechanical study of the fundamental causes for the different coordination properties of the Mg2+ and Ca2+ ions. We look into the effects of nonadditivity in the second hydration shell, mainly in relation to structure. We also compare our predictions with recent experimental evidence.Keywords
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