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

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

2007-07-06

arxiv.org/abs/0707.1004v1

J. Chem. Phys., 2007, 127, 184303-1 -- 184303-10

Physics

Chemical Physics

30 pages, 6 figures, submitted to J. Chem. Phys

Scientific paper

10.1063/1.2787596

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

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