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Two-dimensional infrared spectroscopy experiments have presented new resultsregarding the dynamics of the hydrated excess proton (aka <q>hydronium</q>cation solvated in water). It has been suggested by these experiments that thehydrated excess proton has an anisotropy reorientation timescale of 2.5 ps,which can be viewed as being somewhat long lived. Through the use of both thereactive molecular dynamics Multistate-Empirical Valence Bond method andExperiment Directed Simulation Ab Initio Molecular Dynamics we show thattimescales of the same magnitude are obtained that correspond to protontransport, while also involving structural reorientations of the hydratedproton structure that correspond to the so-called <q>special pair dance</q>.The latter is a process predicted by prior computational studies in which thecentral hydrated hydronium in a distorted Eigen cation(H9O4+) structure continually switches specialpair partners with its strongly hydrogen-bonded neighboring water molecules.These dynamics are further characterized through the time-evolution ofinstantaneous normal modes. It is concluded that the hydrated excess proton hasa spectral signature unique from the other protons in the hydrated protoncomplex. However, the results call into question the use of a static picturebased on a simple effective one dimensional potential well to describe thehydrated excess proton in water. Instead, they more conclusively point to adistorted and dynamic Eigen cation as the most prevalent hydrated protonspecies in acid solutions of dilute to moderate concentrations.

Understanding the Essential Nature of the Hydrated Excess Proton Through Simulation and Interpretation of Recent Spectroscopic Experiments