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.
@article{arxiv.physics/0701292,
title = {Dynamics and Infrared Spectroscopy of the Protonated Water Dimer},
author = {Oriol Vendrell and Fabien Gatti and Hans-Dieter Meyer},
journal= {arXiv preprint arXiv:physics/0701292},
year = {2007}
}
Comments
7 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