A dissociative model of water
- Pacific Northwest National Lab., Richland, WA (United States)
We present a dissociating model of water based on a semi-empirical methodology initially developed to model covalently bonded systems and more recently shown to be applicable in modelling heteroatomic systems. The methodology, as used for water, is consistent with the original methodology for networked materials in which nearest bonding neighbors are defined by a semiempirical interaction and all other interactions are defined by classical-like interactions. In this method, the hydrogen-bond is formed by a hydrogen overlapping with a tone pair orbital of a neighboring oxygen and is highly directed. We present the results and discussion of the dissociation energies and geometries of a single water molecule and the water dimer. The geometric structure of several clusters and of ice demonstrate the effect of charge transfer in the energetics and the oxygen-oxygen bond distance.
- OSTI ID:
- 560380
- Report Number(s):
- CONF-970443--
- Country of Publication:
- United States
- Language:
- English
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