MODELS OF MONOVALENT IONS DISSOLVED IN WATER
Keywords:
ion-water cluster; monovalent ion; stabilizationAbstract
A computational study on water-ions clusters for six ions (NH4+, F-, Cl-, Li+, Na+, and K+) is described. Restricted Hartree-Fock method with 6-31G* basis set was used to optimize the investigated water-ion clusters. Stable ion-water clusters proved to form with four (NH4+·4H2O and Li+·4H2O), five (Cl-·5H2O and Na+·5H2O) and respectively six water molecules (F-·6H2O and K+·6H2O). The arrangement of water molecules around the investigated ions proved not be symmetrical. Furthermore, the investigation of the stability of dodecahedral cages constructed with the investigated ions showed a stable symmetry for O12N8H50, O12Li8H18, and O15K5H29.
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