Absolute hydration free energies of ions, ion-water clusters, and quasichemical theory

D. Asthagiri; Lawrence R. Pratt; H. S. Ashbaugh

doi:10.1063/1.1587122

Absolute hydration free energies of ions, ion-water clusters, and quasichemical theory

D. Asthagiri, Lawrence R. Pratt, H. S. Ashbaugh

Research output: Contribution to journal › Article › peer-review

203 Scopus citations

Abstract

The absolute hydration free energies of ions, ion-water clusters and the quasichemical theory were discussed. It was found that the hydration free energies of neutral pairs computed were in good agreement with experimental results. The analysis showed that the calculated absolute hydration free energies and the excess chemical potentials deviated consistently from tabulated hydration free energies based on ion-water cluster data.

Original language	English
Pages (from-to)	2702-2708
Number of pages	7
Journal	Journal of Chemical Physics
Volume	119
Issue number	5
DOIs	https://doi.org/10.1063/1.1587122
State	Published - Aug 1 2003
Externally published	Yes

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title = "Absolute hydration free energies of ions, ion-water clusters, and quasichemical theory",

abstract = "The absolute hydration free energies of ions, ion-water clusters and the quasichemical theory were discussed. It was found that the hydration free energies of neutral pairs computed were in good agreement with experimental results. The analysis showed that the calculated absolute hydration free energies and the excess chemical potentials deviated consistently from tabulated hydration free energies based on ion-water cluster data.",

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AU - Pratt, Lawrence R.

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AB - The absolute hydration free energies of ions, ion-water clusters and the quasichemical theory were discussed. It was found that the hydration free energies of neutral pairs computed were in good agreement with experimental results. The analysis showed that the calculated absolute hydration free energies and the excess chemical potentials deviated consistently from tabulated hydration free energies based on ion-water cluster data.

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DO - 10.1063/1.1587122

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Absolute hydration free energies of ions, ion-water clusters, and quasichemical theory

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