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Contribution of Many-Body Terms to the Energy for Small Water Clusters: A Comparison of ab Initio Calculations and Accurate Model Potentials
Abstract
We have tested the ability of two new model potentials constructed using intermolecular perturbation theory methods to reproduce ab initio results at a comparable level of theory. Several configurations of water trimer, tetramer, and pentamer are studied, and in addition to the contributions to the interaction energy, the potential energy surfaces are compared by optimizing the model potential geometries to local stationary points within a rigid-body framework. In general the agreement between the two methods is good, validating the model potentials as suitable candidates for providing starting geometries for further ab initio calculations and for the simulation of larger systems.
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Citations
Cited by
Noncovalent interactions: A challenge for experiment and theory
Müller-Dethlefs, K., & Hobza, P. (2000) · Chemical Reviews · doi:10.1021/cr9900331 · Cited by 1,781
A simple polarizable model of water based on classical Drude oscillators
Lamoureux, G., MacKerell, A. D., & Roux, B. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1598191 · Cited by 688
Medders, G. R., Babin, V., & Paesani, F. (2014) · Journal of Chemical Theory and Computation · doi:10.1021/ct5004115 · Cited by 435
The Raman OH stretching bands of liquid water
Sun, Q. (2009) · Vibrational Spectroscopy · doi:10.1016/j.vibspec.2009.05.002 · Cited by 432
Metadata
- Authors
- Hodges, M. P., Stone, A. J., & Xantheas, S. S.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 1997-11-01
- Volume
- 101
- Issue
- 48
- Pages
- 9163-9168
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2016757806
- Cited by
- 216
- References
- 0
- FWCI
- 11.28
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Contribution of Many-Body Terms to the Energy for Small Water Clusters: A Comparison of ab Initio Calculations and Accurate Model Potentials. https://app.cochat.ai/papers/10.1021/jp9716851
- The paper
- Hodges, M. P., Stone, A. J., & Xantheas, S. S. (1997). Contribution of Many-Body Terms to the Energy for Small Water Clusters: A Comparison of ab Initio Calculations and Accurate Model Potentials. The Journal of Physical Chemistry A. https://doi.org/10.1021/jp9716851
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
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.
