Exploring Spectral Signatures of Proton Migration in Protonated Water Clusters

The fact that proton migration in aqueous solution occurs through changes in solvation environment that support so-called Eigen and Zundel structures is well-recognized. How the transitions between these structures are reflected in vibrational spectroscopy becomes a challenge for experiment and for theory. Recent experimental advances have allowed for the collection of tag-free spectra of protonated water clusters of various sizes. In this talk, we will explore different theoretical and computational tools that can be used to assign and interpret these spectra, insights into proton migration that can be obtained from the spectra as well as some general trends in the spectroscopy of various sized clusters that can be used in interpreting spectra of related systems that contain delocalized protons.