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Updated: Jul 19, 2026

High-Resolution Neutron Spectroscopy to Study Picosecond-Nanosecond Dynamics of Proteins and Hydration Water
Published on: April 28, 2022
On the ultrafast infrared spectroscopy of anion hydration shell hydrogen bond dynamics
Bruno Nigro1, Suyong Re, Damien Laage
1Département de Chimie, UMR 8640 PASTEUR, Ecole Normale Supérieure, 24 rue Lhomond, 75231 Paris, France. bruno.nigro@ens.fr
Abstract:
Molecular Dynamics simulations are used to examine the title issue for the I-/HOD/D2O solution system in connection with recent ultrafast infrared spectroscopic experiments. It is argued that the long "modulation time" associated with the spectral diffusion of the OH frequency, extracted in these experiments, should be interpreted as reflecting the escape time of an HOD from the first hydration shell of the I- ion, i.e., the residence time of an HOD in this solvation shell. Shorter time features related to the oscillation of the OH ...I- hydrogen bond and the breaking and making of this bond are also discussed.
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