University of Illinois Urbana-Champaign

Near-infrared spectroscopy of small protonated water clusters

Wagner, J. Philipp

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2589.pdf
950163.pptx

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https://hdl.handle.net/2142/96969

Description

Title
Near-infrared spectroscopy of small protonated water clusters
Author(s)
Wagner, J. Philipp
Contributor(s)
  • Duncan, Michael A.
  • McCoy, Anne B.
  • McDonald, David C., II
Issue Date
2017-06-20
Keyword(s)
Fundamental interest
Date of Ingest
  • 2017-07-27T20:15:24Z
  • 2018-01-29T23:03:16Z
Abstract
Small protonated water clusters and their argon tagged analogues of the general formula H$^{+}$(H$_{2}$O)$_{n}$Ar$_{m}$ have been generated in a pulsed electric discharge source. Clusters containing $n=1-8$ water molecules were mass-selected and their absorptions in the near-infrared were probed with a tunable Nd$colon$YAG pumped OPA/OPA laser system in the region from 4850$-$7350 cm$^{-1}$. A doublet corresponding to overtones of the free O$-$H stretches of the external waters was observed around 7200 cm$^{-1}$ that was continuously decreasing in intensity with increasing cluster size. Broad, mostly featureless absorptions were found around 5300 cm$^{-1}$ associated with stretch/bend combinations and with the hydrogen bonded waters in the core of the clusters. Vibrational assignments were substantiated by comparison to anharmonic frequency computations via second-order vibrational perturbation theory (VPT2) at the MP2/aug-cc-pVTZ level of theory.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Permalink
http://hdl.handle.net/2142/96969
DOI
https://doi.org/10.15278/isms.2017.TE08
Copyright and License Information
Copyright 2017 J. Philipp Wagner

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Abstracts & Presentations - 2017 International Symposium on Molecular Spectroscopy PRIMARY