Modeling of magic water clusters (H2O)20 and (H2O)21H+ with the PM3 quantum-mechanical method

The PM3 quantum-mechanical method is able to model the magic water clusters (H₂O)₂₀ and (H₂O)₂₁H⁺. Results indicate that the H₃O⁺ ion is tightly bound within the (H₂O)₂₀ cluster by multiple hydrogen bonds, causing deformation to the symmetric (H₂O)₂₀ pentagonal dodecahedron structure. The structures, energetics, and hydrogen bond patterns of six local minima (H₂O)₂₁H⁺ clusters are presented. © John Wiley & Sons, Inc.