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Anion hydration is complicated by H-bond donation between neighboring watermolecules in addition to H-bond donation to the anion. This situation can leadto competing structures for chemically simple clusters like (H$_2$O)$_n$Cl$^-$and to anharmonic vibrational motions. Quasi-chemical theory builds fromelectronic structure treatment of isolated ion-water clusters, partitions thehydration free energy into inner-shell and outer-shell contributions, andprovides a general statistical mechanical framework to study complications ofanion hydration. The present study exploits dynamics calculations on isolated(H$_2$O)$_n$Cl$^-$ clusters to account for anharmonicity, utilizing ADMP(atom-centered basis sets and density-matrix propagation) tools. Comparingsingly hydrated F$^-$ and Cl$^-$ clusters, classic OH-bond donation to theanion occurs for F$^-$, while Cl$^-$ clusters exhibit more flexible butdipole-dominated interactions between ligand and ion. The predicted Cl$^-$ --F$^-$ hydration free energy difference agrees well with experiment, asignificant theoretical step for addressing issues like Hofmeister ranking andselectivity in ion channels.

Quasi-Chemical Theory for Anion Hydration and Specific Ion Effects: Cl$^-$(aq) \emph{vs.} F$^-$(aq)