An adiabatic dynamical simulation study of the Zundel polarization of strongly H‐bonded complexes in solution

We study, by an adiabatic dynamical simulation technique, a mixed classical‐quantum model for strongly H‐bonded complexes in polar solvents. The solvent influence on the adiabatic proton dynamics is interpreted in terms of a protonic polarization effect, usually referred to as the Zundel polarization. The relation to the solvent‐induced proton transfer and the consequences on the broadening of the infrared absorption spectrum are discussed. We show that for increasing solvent‐complex coupling, the system passes from an ‘‘oscillatory’’ to a ‘‘reactive’’ behavior, whereas the Zundel polarization passes from a familiar electronic‐like regime to a saturated regime. In the latter case, a large band broadening, comparable to experimental observations, is obtained in the calculated infrared spectrum.

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