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

Abstract

Abstract The PM3 quantum‐mechanical method is able to model the magic water clusters (H 2 O) 20 and (H 2 O) 21 H + . Results indicate that the H 3 O + ion is tightly bound within the (H 2 O) 20 cluster by multiple hydrogen bonds, causing deformation to the symmetric (H 2 O) 20 pentagonal dodecahedron structure. The structures, energetics, and hydrogen bond patterns of six local minima (H 2 O) 21 H + clusters are presented. © John Wiley & Sons, Inc.