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The infrared absorption spectrum of the protonated water dimer (H5O2+) issimulated in full dimensionality (15D) in the spectral range 0-4000 cm-1. Thecalculations are performed using the Multiconfiguration Time-Dependent Hartree(MCTDH) method for propagation of wavepackets. All the fundamentals and severalovertones of the vibrational motion are computed. The spectrum of H5O2+ isshaped to a large extent by couplings of the proton-transfer motion to largeamplitude fluxional motions of the water molecules, water bending andwater-water stretch motions. These couplings are identified and discussed, andthe corresponding spectral lines assigned. The large couplings featured byH5O2+ do not hinder, however, to describe the coupled vibrational motion bywell defined simple types of vibration (stretching, bending, etc.) based onwell defined modes of vibration, in terms of which the spectral lines areassigned. Comparison of our results to recent experiments and calculations onthe system is given. The reported MCTDH IR-spectrum is in very good agreementto the recently measured spectrum by Hammer et al. [JCP, 122, 244301, (2005)].

Full dimensional (15D) quantum-dynamical simulation of the protonated water-dimer II: infrared spectrum and vibrational dynamics