Iso‐energy cutoff for the calculation of interionic potential of mean force in water
- 15 September 1994
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 52 (1) , 147-152
- https://doi.org/10.1002/qua.560520115
Abstract
An iso‐energy cutoff scheme is introduced for the calculation of the potential of mean force between two ions in water. The cutoff criterion is based on the optimal interaction of the water dipole with the ion pair, for which analytical expressions are derived. Formulas are also derived to characterize the solvent reorganization contribution to the potential of mean force. Treatment of the contributions from waters outside the cutoff is also discussed. © 1994 John Wiley & Sons, Inc.Keywords
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