Quasi-chemical theory for anion hydration and specific ion effects: Cl-(aq) vs. F-(aq)
作者： A. Muralidharan , L.R. Pratt , M.I. Chaudhari , S.B. Rempe
DOI: 10.1016/J.CPLETX.2019.100037
关键词: Anharmonicity 、 Chemical theory 、 Ion 、 Halide 、 Selectivity 、 Physical chemistry 、 Molecule 、 Chemistry
摘要: Abstract Anion hydration is complicated by H-bond between neighboring water molecules in addition to donation the anion. This situation leads competing structures and anharmonic vibrations for simple clusters like ( H 2 O ) n Cl - . study applies quasi-chemical theory anion exploits dynamics calculations on isolated account anharmonicity. Comparing singly hydrated halide clusters, classic occurs F , while exhibit flexible dipole-dominated interactions. The predicted – free energy difference agrees with experiment, a significant theoretical step addressing issues Hofmeister ranking selectivity ion channels.
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