A Vibrational Model For Accurate Determination Of Oscillator Strengths In Hydrogen Bonded Complexes

Mackeprang, Kasper

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https://hdl.handle.net/2142/50903 Copy

Description

Title

A Vibrational Model For Accurate Determination Of Oscillator Strengths In Hydrogen Bonded Complexes

Author(s)

Mackeprang, Kasper

Contributor(s)

Kjærgaard, Henrik

Issue Date

2014-06-19

Keyword(s)

Clusters/Complexes

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

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/50903

DOI

https://doi.org/10.15278/isms.2014.RB11

Copyright and License Information

Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/

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