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Water Molecule Dipole in the Gas and in the Liquid Phase
Abstract
We study with ab initio molecular dynamics the change that the electric dipole moment of water molecules undergoes in passing from the gas to the liquid phase. Our analysis is based on the recently introduced maximally localized Wannier functions and is devoid of the ambiguities that have affected previous attempts. We find that in the liquid the dipole moment has an average value of about 3 D, 60% higher than in the gas phase. This value is much larger than is currently assumed (2.6 D). Furthermore, a broad distribution around this average value is observed. The relevance of these results for current modeling of water is discussed.
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Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Cited by
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Ponder, J. W., Wu, C., Ren, P., Pande, V. S., Chodera, J. D., Schnieders, M. J., Haque, I., Mobley, D. L., Lambrecht, D. S., DiStasio, R. A., et al. (2010) · The Journal of Physical Chemistry B · doi:10.1021/jp910674d · Cited by 1,440
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A simple polarizable model of water based on classical Drude oscillators
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Metadata
- Authors
- Silvestrelli, P. L., & Parrinello, M.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1999-04-19
- Volume
- 82
- Issue
- 16
- Pages
- 3308-3311
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2012214628
- Cited by
- 617
- References
- 1
- FWCI
- 13.47
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
