Modeling of Magic Water Clusters(H20)2 and (H20)21H+ with the PM3 Quantum-Mechanical Method
Journal of Computational Chemistry
The PM3 quantum-mechanical method is able to model the magic water clusters (H20),, and (H20)&+. Results indicate that the H30+ ion is tightly bound within the (H20),, cluster by multiple hydrogen bonds, causing deformation to the symmetric (HzO),, pentagonal dodecahedron structure. The structures, energetics, and hydrogen bond patterns of six local minima (H20)21H+ clusters are presented.
Shields, George C.; Jurema, Marcus W.; and Kirschner, Karl N.. "Modeling of Magic Water Clusters(H20)2 and (H20)21H+ with the PM3 Quantum-Mechanical Method." Journal of Computational Chemistry 14, (1993) : 89-104.
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