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- W2324277981 abstract "We have performed the multistate empirical valence bond (MS-EVB) molecular dynamics simulations of a dilute hydrofluoric acid solution at ambient temperature to study the hydration structure associated with its weak acidity. The developed MS-EVB model showed reasonable agreement with experimental and previous ab initio molecular dynamics and reference interaction site model self-consistent field simulations for the free energy and structural properties. The local tetrahedral and translational order parameters around the fluorine atom significantly increase in the transition and product states of the HF dissociation reaction. This indicates that the angular and translational rearrangements of the hydrogen-bond topology are necessary especially around the fluorine atom. At the transition state of the proton transfer, the tetrahedral order parameters are very large, whereas the translational order parameters are not. This suggests that for the proton transfer to occur the large angular rearrangements of the hydrogen-bond topology are more necessary than the translational ones." @default.
- W2324277981 created "2016-06-24" @default.
- W2324277981 creator A5054910658 @default.
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- W2324277981 date "2011-01-06" @default.
- W2324277981 modified "2023-10-17" @default.
- W2324277981 title "Hydration Structure in Dilute Hydrofluoric Acid" @default.
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- W2324277981 doi "https://doi.org/10.1021/jp108147e" @default.
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