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Polarization model for water and its ionic dissociation products

Stillinger, Frank H., David, Carl W.·1978·The Journal of Chemical Physics

Abstract

In order to achieve a simple description of aggregates of deformable water molecules, a new model has been constructed which treats H+ and O2− particles as the basic dynamical and structural elements. The H+ units are bare protons, while the O2− units possess a form of nonlocal polarizability consistent with their electronic structure. The model yields water molecules which have the correct geometry and dipole moment, and which engage in hydrogen bonding to one another. Minimum-energy structures have been determined for the water dimer and trimer and for small hydrate clusters of H+ and OH−; comparison with relevant experiments and quantum–mechanical calculations is satisfactory.

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Metadata

Authors
Stillinger, F. H., & David, C. W.
Venue
The Journal of Chemical Physics
Published
1978-08-15
Volume
69
Issue
4
Pages
1473-1484
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
OpenAlex
W1968344256
Cited by
388
References
0
FWCI
6.11
Type
journal article
Language
en
Open access
closed

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CoChat. (2026). Citation check: Polarization model for water and its ionic dissociation products. https://app.cochat.ai/papers/10.1063/1.436773
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Stillinger, F. H., & David, C. W. (1978). Polarization model for water and its ionic dissociation products. The Journal of Chemical Physics. https://doi.org/10.1063/1.436773

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