The hydrated proton is ubiquitous in aqueous chemistry, including e.g. biochemistry and electrochemistry. The minimal structure of the aqueous excess proton H5O2+and the dynamical exchanges of the excess proton between neighboring water molecules have been actively studied, both experimentally and theoretically, but remain very difficult to characterize. Recently, considerable progress was made towards a molecular description of these ultrafast structural fluctuations owing to several major two-dimensional vibrational spectroscopy efforts. Here, we present a simulation study of a hydrated excess proton in liquid acetonitrile. Our simulations combine a DFT-based description of the electronic structure with a ring-polymer molecular dynamics description of nuclear quantum effects. We discuss the structure and dynamics of the excess proton, and connect our simulation results with nonlinear vibrational spectra measured experimentally.

On the structure and dynamics of the hydrated excess proton in acetonitrile

2019 Fall National Meeting

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