DOI: 10.1063/1.458961. Nonadditivity in an analytical intermolecular potential: The water

Nonadditivity in an analytical intermolecular potential: The water–water interaction

10.1063/1.458961

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We present an analytical potential for intermolecular interactions which includes nonaddivity. We fitted this analytical form to an ab initio energy surface for the water–water interaction and looked into the fidelity of the fitting to two-body interactions, as well as three-body and four-body nonadditives. We tested this potential in a Monte Carlo simulation of liquid water. The results obtained led us to conclude that the model performs very well, giving the best reported fit to the radial distribution functions, the enthalpy per water molecule, and other parameters. The potential appears as an inexpensive, accurate, and flexible potential to be used in numerical simulation studies.

Bibliography

Saint-Martin, H., Medina-Llanos, C., & Ortega-Blake, I. (1990). Nonadditivity in an analytical intermolecular potential: The waterâwater interaction. The Journal of Chemical Physics, 93(9), 6448â6452.

Authors 3

H. Saint-Martin (first)
C. Medina-Llanos (additional)
I. Ortega-Blake (additional)

References 30 Referenced 50

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:14 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 7:05 a.m.)
Indexed	1 year, 6 months ago (Feb. 11, 2024, 3:35 a.m.)
Issued	34 years, 9 months ago (Nov. 1, 1990)
Published	34 years, 9 months ago (Nov. 1, 1990)
Published Print	34 years, 9 months ago (Nov. 1, 1990)

Funders 0

None

BibTeX

@article{Saint_Martin_1990, title={Nonadditivity in an analytical intermolecular potential: The water–water interaction}, volume={93}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.458961}, DOI={10.1063/1.458961}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Saint-Martin, H. and Medina-Llanos, C. and Ortega-Blake, I.}, year={1990}, month=nov, pages={6448–6452} }

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