Treatment of charged solutes in three-dimensional integral equation theory |
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Authors: | Kloss Thomas Kast Stefan M |
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Affiliation: | Eduard-Zintl-Institut für Anorganische und Physikalische Chemie, Technische Universit?t Darmstadt, Petersenstrabe 20, 64287 Darmstadt, Germany. |
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Abstract: | Periodicity artifacts, which occur within three-dimensional reference interaction site model integral equation theory for net-charged solute systems, are analyzed and corrected by means of a renormalization procedure for long range interactions. The method is formulated for solute-solvent and solute-solute variants of the theory. Both dielectric and electrolyte solvents are considered. Comparison of the results for atomic ions with one-dimensional reference computations shows that structural and thermodynamic artifacts are efficiently removed. |
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