A comparison of experimental and calculated spectra of H N O 3 in the near-infrared using Fourier transform infrared spectroscopyand vibrational perturbation theory

This work combines new laboratory studies of the near-infrared vibrational spectra of H N O 3 with theoretical predictions of these spectra as a means to understand the properties of this molecule at energies well above the fundamental region. Trends in overtone and combination band energy levels an...

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Bibliographic Details
Published in:The Journal of chemical physics 2006-03, Vol.124 (12), p.124323-124323-6
Main Authors: Feierabend, Karl J., Havey, Daniel K., Varner, Mychel E., Stanton, John F., Vaida, Veronica
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Summary:This work combines new laboratory studies of the near-infrared vibrational spectra of H N O 3 with theoretical predictions of these spectra as a means to understand the properties of this molecule at energies well above the fundamental region. Trends in overtone and combination band energy levels and intensities are compiled and examined. The theoretical calculations are in excellent agreement with the observed frequencies and intensities of the transitions in this spectral region. The calculations also serve as a valuable aid for assigning many of the transitions. This work validates the ab initio generated potential energy surface for H N O 3 by comparing vibrational perturbation theory calculations to experimental spectra focused on combination band and overtone absorptions.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.2180248