Theoretical Vibrational Spectroscopy of Aqueous Solutions

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Vibrational spectroscopy is a powerful approach employed since long to investigate the structure and dynamics of aqueous systems. Since decades, high-frequency intra-molecular modes have been used as specific reporter modes in the mid-infrared frequency range, whereas not long ago it has been found that a wealth of complementary information can be gained by probing low-frequency inter-molecular motion in the far-infrared regime. The latter modes couple most directly into the hydrogen-bond network dynamics and are thus reporters for the intricate network dynamics in aqueous environments. Using, extending, and generalizing the techniques that have been developed and applied in the first funding period to quantitatively compute and fully assign far-infrared spectra of generic homogeneous bulk water systems, it is now proposed to tackle in a second step important such inhomogeneous interfacial systems as well as finite clusters in the gas phase.