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The infrared (IR) spectra of protonated water clusters encode preciseinformation on the dynamics and structure of the hydrated proton. However, thestrong anharmonic coupling and quantum effects of these elusive species remainpuzzling up to the present day. Here, we report unequivocal evidence that theinterplay between the proton transfer and the water wagging motions in theprotonated water dimer (Zundel ion) giving rise to the characteristic doubletpeak is both more complex and more sensitive to subtle energetic changes thanpreviously thought. In particular, hitherto overlooked low-intensity satellitepeaks in the experimental spectrum are now unveiled and mechanisticallyassigned. Our findings rely on the comparison of IR spectra obtained using twohighly accurate potential energy surfaces in conjunction with highly accuratestate-resolved quantum simulations. We demonstrate that these high-accuracysimulations are important for providing definite assignments of the complex IRsignals of fluxional molecules.

State-resolved infrared spectrum of the protonated water dimer: Revisiting the characteristic proton transfer doublet peak