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.
Version of Record
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
COinS