In this talk, I will discuss recent work in our group in which we made connections between proton transfer processes and hydrogen bonding and vibrational frequencies and intensities.  Due to the large amplitude motions associated with proton transfer along a hydrogen bond, the vibrational spectra of these systems contain features that cannot be understood by the usual harmonic description of molecular vibrations.  The breakdown reflects both the anharmonicity along this coordinate and coupling between this mode and other low frequency modes in these systems.  It also reflects changes in the electronic structure as molecules vibrate. The presentation will draw together insights obtained from several theoretical and computational approaches being developed in the group.  These include harmonic treatments, reduced dimensional models, vibrational perturbation theory in internal coordinates and Diffusion Monte Carlo approaches.  Implications of these studies of ion-water complexes to insights into the condensed phase dynamics and spectroscopy will also be discussed.<br/>

Unravelling spectral signatures of large amplitude vibrational motions: Vibrational spectroscopy of solvated ions

256th National Meeting (2018)

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