Theoretical Messenger Spectroscopy of Microsolvated Hydronium and Zundel Cations

Water clusters revisited: The vibrational predissociation spectra of microsolvated Zundel cations has been an experimental and theoretical puzzle for more than two decades. Now it can be shown that the influence of tagging with H2 can be understood in terms of a superposition of tightly bound and we...

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Bibliographic Details
Published inAngewandte Chemie (International ed.) Vol. 49; no. 40; pp. 7346 - 7349
Main Authors Baer, Marcel, Marx, Dominik, Mathias, Gerald
Format Journal Article
LanguageEnglish
Published Weinheim Wiley-VCH Verlag 24.09.2010
WILEY-VCH Verlag
WILEY‐VCH Verlag
Subjects
Cations
density functional calculations
Hydrogen Bonding
microsolvation
Quantum Theory
Solvents
Spectrum Analysis
Vibration
vibrational spectroscopy
Zundel cations
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Summary:Water clusters revisited: The vibrational predissociation spectra of microsolvated Zundel cations has been an experimental and theoretical puzzle for more than two decades. Now it can be shown that the influence of tagging with H2 can be understood in terms of a superposition of tightly bound and weakly bound adduct species, which offers a concise interpretation of the experimental action spectra.
Bibliography:http://dx.doi.org/10.1002/anie.201001672
ark:/67375/WNG-N3CLSMKJ-2
Deutsche Forschungsgemeinschaft
DFG
Fonds der Chemischen Industrie
istex:BC0A12FFFC17970CB3AAC92ED40E2BA050B3691A
We are grateful to Research Department Interfacial Systems Chemistry (RD IFSC), Deutsche Forschungsgemeinschaft (DFG), and Fonds der Chemischen Industrie (FCI) for partial financial support as well as to BOVILAB@RUB (Bochum) and Ressourcenverbund NRW for computational resources.
ArticleID:ANIE201001672
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:1433-7851
1521-3773
DOI:10.1002/anie.201001672