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Simulation of the (H2O)8 cluster with the SCC-DFTB electronic structure method

โœ Scribed by Tae Hoon Choi


Book ID
116387116
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
628 KB
Volume
543
Category
Article
ISSN
0009-2614

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Modeling of magic water clusters (H2O)20
โœ Marcus W. Jurema; Karl N. Kirschner; George C. Shields ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 654 KB

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,