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Disentangling the Contribution of Multiple Isomers to the Infrared Spectrum of the Protonated Water Heptamer

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Heine,  Nadja
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Fagiani,  Matias Ruben
Molecular Physics, Fritz Haber Institute, Max Planck Society;
Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig;

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Citation

Heine, N., Fagiani, M. R., & Asmis, K. R. (2015). Disentangling the Contribution of Multiple Isomers to the Infrared Spectrum of the Protonated Water Heptamer. The Journal of Physical Chemistry Letters, 6(12), 2298-2304. doi:10.1021/acs.jpclett.5b00879.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0027-D699-1
Abstract
We use infrared/infrared double-resonance population labeling (IR2MS2) spectroscopy in the spectral region of the free and hydrogen-bonded OH stretching fundamentals (2880–3850 cm-1) to identify the number and to isolate the vibrational signatures of individual isomers contributing to the gas-phase IR spectra of the cryogenically cooled protonated water clusters H+(H2O)n·H2/D2 with n = 7–10. For n = 7, four isomers are identified and assigned. Surprisingly, the IR2MS2 spectra of the protonated water octa-, nona-, and decamer show no evidence for multiple isomers. The present spectra support the prediction that the quasi-2D to 3D structural transition occurs in between n = 8 and 9 in the cold cluster regime. However, the same models have difficulty explaining the remarkable size dependence of the isomer population reported here.