Title

Modeling of Magic Water Clusters (H2O)20 and (H2O)21H+ with the PM3 Quantum-Mechanical Method

ACS Citation

Jurema, M. W.; Kirschner, K. N.; Shields, G. C. Modeling of Magic Water Clusters (H2O)20 and (H2O)21H+ with the PM3 Quantum-Mechanical Method. J. Comput. Chem. 1993, 14 (11), 1326-€“1332.

Abstract

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.

Source Name

Journal of Computational Chemistry

Publication Date

1993

Volume

14

Issue

11

Page(s)

1326-1332

Document Type

Citation

Citation Type

Article