dorsal/arxiv
View SchemaDynamics and Infrared Spectroscopy of the Protonated Water Dimer
| Authors | Oriol Vendrell, Fabien Gatti, Hans-Dieter Meyer |
|---|---|
| Categories | |
| ArXiv ID | physics/0701292 |
| URL | https://arxiv.org/abs/physics/0701292 |
| DOI | 10.1002/anie.200702201 |
Abstract
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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"abstract": "The dynamics and infrared absorption spectrum of the protonated water dimer\nare reported by full quantum simulation. Strong couplings between the\nspectroscopically active proton-transfer motion and low-frequency,\nlarge-amplitude torsional modes are clearly identified and their role in the\ncluster dynamics is explained. These couplings are responsible for the\ncharacteristic doublet-peak around 1000 cm-1, which was not understood and\nsubject of debate. This spectral feature is reproduced, assigned and explained.",
"arxiv_id": "physics/0701292",
"authors": [
"Oriol Vendrell",
"Fabien Gatti",
"Hans-Dieter Meyer"
],
"categories": [
"physics.chem-ph",
"physics.atm-clus"
],
"doi": "10.1002/anie.200702201",
"title": "Dynamics and Infrared Spectroscopy of the Protonated Water Dimer",
"url": "https://arxiv.org/abs/physics/0701292"
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