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Polarization model for water and its ionic dissociation products
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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Cited by
Simulating water with rigid non-polarizable models: a general perspective
Vega, C., & Abascal, J. L. F. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c1cp22168j · Cited by 991
Bryantsev, V. S., Diallo, M. S., van Duin, A. C. T., & Goddard, W. A. (2009) · Journal of Chemical Theory and Computation · doi:10.1021/ct800549f · Cited by 403
Intermolecular potential functions and the properties of water
Reimers, J. R., Watts, R. O., & Klein, M. L. (1982) · Chemical Physics · doi:10.1016/0301-0104(82)85006-4 · Cited by 391
Muller, M. P., Jiang, T., Sun, C., Lihan, M., Pant, S., Mahinthichaichan, P., Trifan, A., & Tajkhorshid, E. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00608 · Cited by 282
Nguyen, T. T., Székely, E., Imbalzano, G., Behler, J., Csányi, G., Ceriotti, M., Götz, A. W., & Paesani, F. (2018) · The Journal of Chemical Physics · doi:10.1063/1.5024577 · Cited by 171
Metadata
- Authors
- Stillinger, F. H., & David, C. W.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- 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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- 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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