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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
| ABSTRACT - Internet Electron. J. Mol. Des. January 2003, Volume 2, Number 1, 24-32 |
Hydrogen Bonding Patterns in Water Clusters: Trimer, Tetramer and Pentamer
Toshiko Miyake and Misako Aida
Internet Electron. J. Mol. Des. 2003, 2, 24-32
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Abstract:
In elucidating the thermodynamic properties, it is important to know
all the possible structures in an aggregated system. Water molecules
are assembled in a water cluster and form a hydrogen bond network.
The most important feature of the hydrogen bond is that it possesses
the direction. To represent the feature of the hydrogen bond, we use
digraphs. All the possible topology-distinct hydrogen bonded
structures for water trimer, tetramer and pentamer,
(H2O)n (n = 3-5),
are enumerated by means of digraphs and all the corresponding
digraphs are shown. Using those structures as the theoretical
framework, the local minima on the potential energy surfaces of those
water clusters are obtained using the ab initio MO method at the
HF/6-31G* level of theory. The electron density maps are also
calculated. It is shown that the hydrogen bonding pattern as well as
the number of the hydrogen bonds influences the stability of a water cluster.
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