University of Illinois Urbana-Champaign

Determination of the oscillator strengths for the third and fourth vibrational overtone transitions in simple alcohols

Wallberg, Jens

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2718.pdf
997506.pptx

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https://hdl.handle.net/2142/97072

Description

Title
Determination of the oscillator strengths for the third and fourth vibrational overtone transitions in simple alcohols
Author(s)
Wallberg, Jens
Contributor(s)
Kjaergaard, Henrik G.
Issue Date
2017-06-19
Keyword(s)
Comparing theory and experiment
Date of Ingest
  • 2017-07-27T20:15:40Z
  • 2018-01-29T23:05:12Z
Abstract
begin{wrapfigure}{h}{0pt}_x000d_ includegraphics[scale=0.5]{figure.eps}_x000d_ end{wrapfigure}_x000d_ _x000d_ Absolute measurements of the weak transitions require sensitive spectroscopic techniques. _x000d_ _x000d_ With our recently constructed pulsed cavity ring down (CRD) spectrometer, we have recorded the third and fourth vibrational overtone of the OH stretching vibration in a series of simple alcohols: methanol (MeOH), ethanol (EtOH), 1-propanol (1-PrOH), 2-propanol (2-PrOH) and tert-butanol (tBuOH). The CRD setup (in a flow cell configuration) is combined with a conventional FTIR spectrometer to determine the partial pressure of the alcohols from the fundamental transitions of the OH-stretching vibration. The oscillator strengths of the overtone transitions are determined from the integrated absorbances of the overtone spectra and the partial pressures._x000d_ _x000d_ Furthermore, the oscillator strengths were calculated using vibrational local mode theory with energies and dipole moments calculated at CCSD(T)/aug-cc-pVTZ level of theory. We find a good agreement between the observed and calculated oscillator strengths across the series of alcohols.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Permalink
http://hdl.handle.net/2142/97072
DOI
https://doi.org/10.15278/isms.2017.MI03
Copyright and License Information
Copyright 2017 Jens Wallberg

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Abstracts & Presentations - 2017 International Symposium on Molecular Spectroscopy PRIMARY