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Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient
Abstract
The development of a "first principles" water potential with flexible monomers (MB-pol) for molecular simulations of water systems from gas to condensed phases is described. MB-pol is built upon the many-body expansion of the intermolecular interactions, and the specific focus of this study is on the two-body term (V2B) representing the full-dimensional intermolecular part of the water dimer potential energy surface. V2B is constructed by fitting 40,000 dimer energies calculated at the CCSD(T)/CBS level of theory and imposing the correct asymptotic behavior at long-range as predicted from "first principles". The comparison of the calculated vibration-rotation tunneling (VRT) spectrum and second virial coefficient with the corresponding experimental results demonstrates the accuracy of the MB-pol dimer potential energy surface.
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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., Leforestier, C., & Paesani, F.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2013-11-25
- Volume
- 9
- Issue
- 12
- Pages
- 5395-5403
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2095198441
- Cited by
- 549
- References
- 0
- FWCI
- 12.34
- Type
- journal article
- Language
- en
- Open access
- closed
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- Babin, V., Leforestier, C., & Paesani, F. (2013). Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient. Journal of Chemical Theory and Computation. https://doi.org/10.1021/ct400863t
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