Dynamics and Infrared Spectroscopy of the Protonated Water Dimer

Details Dynamics and Infrared Spectroscopy of the Protonated Water Dimer Dynamics and Infrared Spectroscopy of the Protonated Water Dimer

2007-01-25

arxiv.org/abs/physics/0701292v3

Physics

Chemical Physics

7 pages, 5 figures, accepted version in Angewandte Chemie. The content is the same as in older versions, the style was adapted

Scientific paper

10.1002/anie.200702201

The dynamics and infrared absorption spectrum of the protonated water dimer are reported by full quantum simulation. Strong couplings between the spectroscopically active proton-transfer motion and low-frequency, large-amplitude torsional modes are clearly identified and their role in the cluster dynamics is explained. These couplings are responsible for the characteristic doublet-peak around 1000 cm-1, which was not understood and subject of debate. This spectral feature is reproduced, assigned and explained.

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