Journalartikel

Jahr der Veröffentlichung: 2022

Seiten: 23119-23127

Zeitschrift: Physical Chemistry Chemical Physics

Bandnummer: 24

Heftnummer: 38

ISSN: 1463-9076

eISSN: 1463-9084

Open Access Status: Hybrid

DOI Link: https://doi.org/10.1039/d2cp02383k

Verlag: Royal Society of Chemistry

Abstract: 
We report the X-ray absorption of isolated H3O+ cations at the O 1s edge. The molecular ions were prepared in a flowing afterglow ion source which was designed for the production of small water clusters, protonated water clusters, and hydrated ions. Isolated H2O+ cations have been analyzed for comparison. The spectra show significant differences in resonance energies and widths compared to neutral H2O with resonances shifting to higher energies by as much as 10 eV and resonance widths increasing by as much as a factor of 5. The experimental results are supported by time-dependent density functional theory calculations performed for both molecular cations, showing a good agreement with the experimental data. The spectra reported here could enable the identification of the individual molecules in charged small water clusters or liquid water using X-ray absorption spectroscopy.

Harvard-Zitierstil: Schwarz, J., Kielgast, F., Baev, I., Reinwardt, S., Trinter, F., Klumpp, S., et al. (2022) X-Ray absorption spectroscopy of H₃O⁺, Physical Chemistry Chemical Physics, 24(38), pp. 23119-23127. https://doi.org/10.1039/d2cp02383k

APA-Zitierstil: Schwarz, J., Kielgast, F., Baev, I., Reinwardt, S., Trinter, F., Klumpp, S., Perry-Sassmannshausen, A., Buhr, T., Schippers, S., Mueller, A., Bari, S., Mondes, V., Flesch, R., Ruehl, E., & Martins, M. (2022). X-Ray absorption spectroscopy of H₃O⁺. Physical Chemistry Chemical Physics. 24(38), 23119-23127. https://doi.org/10.1039/d2cp02383k