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    STUDIA CHEMIA - Issue no. 1 / 2016  
         
  Article:   MODELS OF MONOVALENT IONS DISSOLVED IN WATER.

Authors:  . 		 
       
         
  Abstract:   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.

Keywords: ion-water cluster; monovalent ion; stabilization
 
         
     
         
         
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