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Iso‐energy cutoff for the calculation of interionic potential of mean force in water
Author(s) -
Mezei Mihaly
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560520115
Subject(s) - cutoff , potential of mean force , ion , dipole , cutoff frequency , potential energy , chemistry , energy (signal processing) , thermodynamics , atomic physics , physics , molecular dynamics , computational chemistry , quantum mechanics , optics , organic chemistry
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.