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On the correlation between like ion pairs in water (1992)

Dang, Liem X. ; Pettitt, B. Montgomery ; Rossky, Peter J.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 96 (1992), S. 4046-4047

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Details

ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: The consequences of the subtle balance of intermolecular forces for like charge interionic correlations in solution are considered. The potential of mean force (PMF) for Cl−–Cl− and Na+–Na+ ion pairs using simple point charge (SPC and SPC/E) water models are examined in detail, and it is demonstrated that the results depend qualitatively on the details of the model. Features in the ion–ion cavity potential are shown to be responsible for much of the observed sensitivity with respect to parameters.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.461859

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