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Article Abstract
The fluoride ion forms some of the strongest hydrogen bonds in aqueous solution, making its hydration shell an ideal system to probe the interplay between ion-water interactions, hydrogen-bond dynamics, and nuclear quantum effects (NQEs). In this study, we integrate MB-nrg data-driven many-body potential energy functions with advanced quantum dynamics simulations to uncover how many-body interactions and NQEs shape the structure and vibrational response of hydrated fluoride. Our analysis reveals that short-range three-body interactions between the ion and surrounding water molecules are critical for capturing the infrared spectral features of the first hydration shell, particularly in the OH-stretch and libration regions. We identify distinct reorientation dynamics of OH bonds that give rise to the bifurcation of the libration band. While NQEs induce a redshift in OH-stretching frequencies, they have minimal influence on orientational and translational dynamics. These results underscore the importance of rigorous many-body treatments to achieve predictive accuracy in modeling ion hydration and interpreting vibrational spectra.
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