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Title:A Vibrational Model For Accurate Determination Of Oscillator Strengths In Hydrogen Bonded Complexes
Author(s):Mackeprang, Kasper
Contributor(s):Kjærgaard, Henrik
Abstract:Equilibrium constants of the formation of gas-phase hydrogen bonded molecular complexes have been determined using a method combining experimental and theoretically simulated vibrational spectra. The equilibrium constants are determined from the monomer pressures and the pressure of the complex. The pressures of the monomers are measured experimentally, but the pressure of the complex is too low to detect. However, a combination of an experimentally measured integrated absorbance from Fourier-Transform Infrared spectra and a theoretically calculated oscillator strength allows us to estimate the pressure of the complex and determine the equilibrium constant of the complex formation. We have developed a vibrational model to improve the accuracy of the calculated oscillator strengths, which is used to determine the pressures of the molecular complexes, thus improving the accuracy of the equilibrium constants. Our model and results obtained using this model will be presented and discussed
Issue Date:2014-06-19
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Mackeprang, K.; Kjærgaard, H. A VIBRATIONAL MODEL FOR ACCURATE DETERMINATION OF OSCILLATOR STRENGTHS IN HYDROGEN BONDED COMPLEXES. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.RB11
Genre:Conference Paper / Presentation
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License.
Date Available in IDEALS:2014-09-17

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