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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.
Subject(s):Comparing theory and experiment
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.
Issue Date:6/19/2017
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/97072
DOI:10.15278/isms.2017.MI03
Date Available in IDEALS:2017-07-27


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