Strong Isotope Effects in the Infrared Spectrum of the Zundel Cation

Strong Isotope Effects in the Infrared Spectrum of the Zundel Cation

Increasing the mass makes a mess: Partial or total deuteration of the protonated water dimer drastically alters its vibrations. Coupling between certain vibrational modes is strongly enhanced, whereas other modes are decoupled. Full‐dimensional quantum‐dynamics simulation and assignment of the IR sp...

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Veröffentlicht in:Angewandte Chemie (International ed.) 2009-01, Vol.48 (2), p.352-355
Hauptverfasser: Vendrell, Oriol, Gatti, Fabien, Meyer, Hans-Dieter
Format: Artikel
Sprache:eng
Schlagworte:
Cations - chemistry
Chemical Sciences
Computer Simulation
Deuterium - chemistry
IR spectroscopy
isotopic effects
or physical chemistry
Protons
quantum dynamics
Quantum Theory
Spectrophotometry, Infrared
Theoretical and
water
Water - chemistry
Zundel cation
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Zusammenfassung:Increasing the mass makes a mess: Partial or total deuteration of the protonated water dimer drastically alters its vibrations. Coupling between certain vibrational modes is strongly enhanced, whereas other modes are decoupled. Full‐dimensional quantum‐dynamics simulation and assignment of the IR spectrum of various isotopologues of the cation show the intricate dynamics of the smallest protonated water cluster.
ISSN:1433-7851
1521-3773
DOI:10.1002/anie.200804646