Zundel cations, protonated water dimers

In Chap. 5, Oriol Vendrell et al. give a similar example the infrared spectrum of the protonated dimer or Zundel cation, H5O+. Using a time-dependent description with the MCTDH approach including all 15 internal degrees of freedom, they have been able to completely characterize the infrared spectra in the gas phase for this system as well as all its analogues where the hydrogen atoms have been replaced by deuterium atoms [153,154]. They have also performed time-dependent simulations of the dynamics of a proton between the two water molecules [213]. As explained by S. S. Xantheas, the scope of this work exceeds the simple description of this small cluster alone since hydrogen cations are ubiquitous in nature [214]. The... 

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