Dynamics and Infrared Spectroscopy of the Protonated Water Dimer

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dc.creatorVendrell, Oriol
dc.creatorGatti, Fabien
dc.creatorMeyer, Hans-Dieter
dc.date2007-01-25
dc.date2007-08-05
dc.date.accessioned2026-07-07T08:21:59Z
dc.date.available2026-07-07T08:21:59Z
dc.descriptionThe 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.
dc.description7 pages, 5 figures, accepted version in Angewandte Chemie. The content is the same as in older versions, the style was adapted to match the requirements of Ange. Chem
dc.identifierhttps://arxiv.org/abs/physics/0701292
dc.identifierhttp://arxiv.org/abs/physics/0701292
dc.identifierdoi:10.1002/anie.200702201
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/135506
dc.subjectChemical Physics
dc.subjectAtomic and Molecular Clusters
dc.titleDynamics and Infrared Spectroscopy of the Protonated Water Dimer
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