Modeling of Magic Water Clusters(H20)2 and (H20)21H+ with the PM3 Quantum-Mechanical Method

Authors

George C. Shields, Bucknell UniversityFollow
Marcus W. Jurema
Karl N. KirschnerFollow

Publication Date

1993

Description

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.

Journal

Journal of Computational Chemistry

Volume

14

First Page

89

Last Page

104

Department

Chemistry

Link to Published Version

http://www.linux.bucknell.edu/shields/pubs/JuremaKS1993.pdf

Recommended Citation

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 (1993) : 89-104.