DOI: 10.1063/1.466077. Limited effects of polarization for Cl−(H2O)<i>n</i> and Na+(H2O)<i>n</i> clusters

Limited effects of polarization for Cl−(H2O)n and Na+(H2O)n clusters

10.1063/1.466077

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Monte Carlo statistical mechanics simulations have been carried out for Cl− and Na+ in clusters of 1–14 water molecules. OPLS potential functions were used including the TIP4P model of water that do not include explicit polarization effects. In contrast to a prior report with the same potential functions, the computed enthalpies of binding for Cl− are shown to agree closely with experimental data, while the values for Na+ are about 10% too exothermic. The latter discrepancy is largely removed by using Aqvist’s Na+ parameters with TIP3P water. Moreover, the structures of the clusters show the expected nonspherical distribution of water molecules.

Bibliography

Jorgensen, W. L., & Severance, D. L. (1993). Limited effects of polarization for Clâ(H2O)n and Na+(H2O)n clusters. The Journal of Chemical Physics, 99(5), 4233â4235.

Authors 2

William L. Jorgensen (first)
Daniel L. Severance (additional)

References 19 Referenced 87

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{'key': '2024020616592917100_r14'}
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Dates

Type	When
Created	23 years ago (July 26, 2002, 8:46 a.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 4:14 p.m.)
Indexed	1 year, 6 months ago (Feb. 11, 2024, 5:39 a.m.)
Issued	31 years, 11 months ago (Sept. 1, 1993)
Published	31 years, 11 months ago (Sept. 1, 1993)
Published Print	31 years, 11 months ago (Sept. 1, 1993)

Funders 0

None

BibTeX

@article{Jorgensen_1993, title={Limited effects of polarization for Cl−(H2O)n and Na+(H2O)n clusters}, volume={99}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.466077}, DOI={10.1063/1.466077}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Jorgensen, William L. and Severance, Daniel L.}, year={1993}, month=sep, pages={4233–4235} }

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