DOI: 10.1063/1.458260. A new water potential including polarization: Application to gas-phase, liquid, and crystal properties of water

A new water potential including polarization: Application to gas-phase, liquid, and crystal properties of water

10.1063/1.458260

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We present a new set of potential function parameters for simulations involving water. This function has been used to calculate the energy and structure of water dimer, the second virial coefficient of gaseous water, the energy and density of liquid water, and the structural parameters and energy of sublimation of ice Ih and VII. Most of the results are in good agreement with experiments, but the second peak in the O–O radial distribution function of the liquid and the density of ice are less well represented. Nonetheless, the calculated H-bond energy distribution in the liquid has the properties found in other simulations which reproduce the first minimum and second peak in the radial distribution function, suggesting that the H bonding network found in the function is reasonable.

Bibliography

Cieplak, P., Kollman, P., & Lybrand, T. (1990). A new water potential including polarization: Application to gas-phase, liquid, and crystal properties of water. The Journal of Chemical Physics, 92(11), 6755â6760.

Authors 3

Piotr Cieplak (first)
Peter Kollman (additional)
Terry Lybrand (additional)

References 34 Referenced 147

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Dates

Type	When
Created	23 years ago (July 26, 2002, 9:12 a.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 6 p.m.)
Indexed	1 year ago (Aug. 2, 2024, 9:16 a.m.)
Issued	35 years, 2 months ago (June 1, 1990)
Published	35 years, 2 months ago (June 1, 1990)
Published Print	35 years, 2 months ago (June 1, 1990)

Funders 0

None

BibTeX

@article{Cieplak_1990, title={A new water potential including polarization: Application to gas-phase, liquid, and crystal properties of water}, volume={92}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.458260}, DOI={10.1063/1.458260}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Cieplak, Piotr and Kollman, Peter and Lybrand, Terry}, year={1990}, month=jun, pages={6755–6760} }

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