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  Thermodynamics of Water Dimer Dissociation in the Primary Hydration Shell of the Iodide Ion with Temperature-Dependent Vibrational Predissociation Spectroscopy

Wolke, C. T., Menges, F. S., Toetsch, N., Gorlova, O., Fournier, J. A., Weddle, G. H., et al. (2015). Thermodynamics of Water Dimer Dissociation in the Primary Hydration Shell of the Iodide Ion with Temperature-Dependent Vibrational Predissociation Spectroscopy. The Journal of Physical Chemistry A, 119(10), 1859-1866. doi:10.1021/jp510250n.

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 Urheber:
Wolke, Conrad T.1, Autor
Menges, Fabian S.1, Autor
Toetsch, Niklas2, Autor
Gorlova, Olga1, Autor
Fournier, Joseph A.1, Autor
Weddle, Gary H.3, Autor
Johnson, Mark A.1, Autor
Heine, Nadja4, Autor           
Esser, Tim4, Autor           
Knorke, Harald4, Autor           
Asmis, Knut R.5, Autor
McCoy, Anne B.6, Autor
Arismendi-Arrieta, Daniel J.7, 8, Autor
Prosmiti, Rita7, Autor
Paesani, Francesco8, Autor
Affiliations:
1Sterling Chemistry Laboratory, Yale University, New Haven, Connecticut 06525, United States, ou_persistent22              
2Graduate School of Chemistry and Biochemistry, Ruhr-Universität Bochum, Universitätsstraße 150, D-44801 Bochum, Germany, ou_persistent22              
3Department of Chemistry, Fairfield University, Fairfield, Connecticut 06824, United States, ou_persistent22              
4Molecular Physics, Fritz Haber Institute, Max Planck Society, ou_634545              
5Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, ou_persistent22              
6Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, United States, ou_persistent22              
7Instituto de Fıś ica Fundamental (IFF-CSIC), CSIC, Serrano 123, 28006 Madrid, Spain, ou_persistent22              
8Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California 92093, United States, ou_persistent22              

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 Zusammenfassung: The strong temperature dependence of the I·(H2O)2
vibrational predissociation spectrum is traced to the intracluster dissociation
of the ion-bound water dimer into independent water monomers that remain
tethered to the ion. The thermodynamics of this process is determined using
van’t Hoff analysis of key features that quantify the relative populations of Hbonded
and independent water molecules. The dissociation enthalpy of the
isolated water dimer is thus observed to be reduced by roughly a factor of
three upon attachment to the ion. The cause of this reduction is explored with
electronic structure calculations of the potential energy profile for dissociation
of the dimer, which suggest that both reduction of the intrinsic binding energy
and vibrational zero-point effects act to weaken the intermolecular interaction
between the water molecules in the first hydration shell. Additional insights
are obtained by analyzing how classical trajectories of the I·(H2O)2 system
sample the extended potential energy surface with increasing temperature.

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Sprache(n): eng - English
 Datum: 2015-01-022014-10-102015-02-032015-02-032015-03-12
 Publikationsstatus: Erschienen
 Seiten: 8
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1021/jp510250n
 Art des Abschluß: -

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Titel: The Journal of Physical Chemistry A
  Andere : J. Phys. Chem. A
Genre der Quelle: Zeitschrift
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Affiliations:
Ort, Verlag, Ausgabe: Columbus, OH : American Chemical Society
Seiten: - Band / Heft: 119 (10) Artikelnummer: - Start- / Endseite: 1859 - 1866 Identifikator: ISSN: 1089-5639
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766_4