Interaction of Simple Ions with Water: Theoretical Models for the Study of Ion Hydration

摘要: A computational experiment aimed to create and systematically analyze models of simple cation hydrates is presented. The changes in the structure (bond distances angles) electronic density distribution solvent thermodynamic parameters hydration process are calculated compared with experimental data. influence ion charge size on interaction cations water molecules discussed. Both physical implications results internal consistency theoretical employed discussed, offering a good first approach study interesting systems, such as those that result from ions solvent.