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Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters
Abstract
A full-dimensional potential energy function (MB-pol) for simulations of water from the dimer to bulk phases is developed entirely from "first principles" by building upon the many-body expansion of the interaction energy. Specifically, the MB-pol potential is constructed by combining a highly accurate dimer potential energy surface [J. Chem. Theory Comput. 2013, 9, 5395] with explicit three-body and many-body polarization terms. The three-body contribution, expressed as a combination of permutationally invariant polynomials and classical polarizability, is derived from a fit to more than 12000 three-body energies calculated at the CCSD(T)/aug-cc-pVTZ level of theory, imposing the correct asymptotic behavior as predicted from "first principles". Here, the accuracy of MB-pol is demonstrated through comparison of the calculated third virial coefficient with the corresponding experimental data as well as through analysis of the relative energy differences of small clusters.
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Cited by
How Water’s Properties Are Encoded in Its Molecular Structure and Energies
Brini, E., Fennell, C. J., Fernandez-Serra, M., Hribar-Lee, B., Lukšič, M., & Dill, K. A. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00259 · Cited by 518
Christensen, A. S., Kubař, T., Cui, Q., & Elstner, M. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00584 · Cited by 446
Medders, G. R., Babin, V., & Paesani, F. (2014) · Journal of Chemical Theory and Computation · doi:10.1021/ct5004115 · Cited by 435
Self-citationNguyen, 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
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Metadata
- Authors
- Babin, V., Medders, G. R., & Paesani, F.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2014-03-21
- Volume
- 10
- Issue
- 4
- Pages
- 1599-1607
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2312878083
- Cited by
- 436
- References
- 0
- FWCI
- 13.64
- Type
- journal article
- Language
- en
- Open access
- closed
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- Babin, V., Medders, G. R., & Paesani, F. (2014). Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters. Journal of Chemical Theory and Computation. https://doi.org/10.1021/ct500079y
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