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Dynamics and Infrared Spectroscopy of the Protonated Water Dimer
Author(s) -
Vendrell Oriol,
Gatti Fabien,
Meyer HansDieter
Publication year - 2007
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200702201
Subject(s) - dimer , water dimer , protonation , dynamics (music) , infrared spectroscopy , coupling (piping) , proton , infrared , cluster (spacecraft) , molecular dynamics , chemistry , chemical physics , spectroscopy , amplitude , computational chemistry , molecular physics , physics , materials science , computer science , molecule , hydrogen bond , quantum mechanics , organic chemistry , ion , acoustics , metallurgy , programming language
Coupling shakes this couple : Dynamics and the IR absorption spectrum of the protonated water dimer are reported by full‐dimensional quantum simulation. Strong couplings between the IR‐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 at about 1000 cm −1 .