DOI: 10.1063/1.4930194. On the representation of many-body interactions in water

On the representation of many-body interactions in water

10.1063/1.4930194

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Recent work has shown that the many-body expansion of the interaction energy can be used to develop analytical representations of global potential energy surfaces (PESs) for water. In this study, the role of short- and long-range interactions at different orders is investigated by analyzing water potentials that treat the leading terms of the many-body expansion through implicit (i.e., TTM3-F and TTM4-F PESs) and explicit (i.e., WHBB and MB-pol PESs) representations. It is found that explicit short-range representations of 2-body and 3-body interactions along with a physically correct incorporation of short- and long-range contributions are necessary for an accurate representation of the water interactions from the gas to the condensed phase. Similarly, a complete many-body representation of the dipole moment surface is found to be crucial to reproducing the correct intensities of the infrared spectrum of liquid water.

Bibliography

Medders, G. R., GÃ¶tz, A. W., Morales, M. A., Bajaj, P., & Paesani, F. (2015). On the representation of many-body interactions in water. The Journal of Chemical Physics, 143(10).

Authors 5

Gregory R. Medders (first)
Andreas W. Götz (additional)
Miguel A. Morales (additional)
Pushp Bajaj (additional)
Francesco Paesani (additional)

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Dates

Type	When
Created	9 years, 11 months ago (Sept. 9, 2015, 1:20 p.m.)
Deposited	2 years ago (July 30, 2023, 11:56 p.m.)
Indexed	2 weeks, 3 days ago (Aug. 6, 2025, 8:38 a.m.)
Issued	9 years, 11 months ago (Sept. 9, 2015)
Published	9 years, 11 months ago (Sept. 9, 2015)
Published Online	9 years, 11 months ago (Sept. 9, 2015)
Published Print	9 years, 11 months ago (Sept. 14, 2015)

Funders 2

National Science Foundation 10.13039/100000001
Region: Americas
gov (National government)
Labels4
1. U.S. National Science Foundation
2. NSF
3. US NSF
4. USA NSF
Awards3
1. ACI-1053575
2. CHE- 1453204
3. CHE-1416571
U.S. Department of Energy 10.13039/100000015
Region: Americas
gov (National government)
Labels8
1. Energy Department
2. Department of Energy
3. United States Department of Energy
4. ENERGY.GOV
5. US Department of Energy
6. USDOE
7. DOE
8. USADOE
Awards1
1. DE-AC52-07NA27344

BibTeX

@article{Medders_2015, title={On the representation of many-body interactions in water}, volume={143}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.4930194}, DOI={10.1063/1.4930194}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Medders, Gregory R. and Götz, Andreas W. and Morales, Miguel A. and Bajaj, Pushp and Paesani, Francesco}, year={2015}, month=sep }

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