A comparison of experimental and calculated spectra of HNO3 in the near-infrared using Fourier transform infrared spectroscopy and vibrational perturbation theory.
This work combines new laboratory studies of the near-infrared vibrational spectra of HNO3 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 HNO3 by comparing vibrational perturbation theory calculations to experimental spectra focused on combination band and overtone absorptions.
Feierabend
Karl J
KJ
Department of Chemistry and Biochemistry and CIRES, University of Colorado, Boulder, Colorado 80309, USA. feierabe@colorado.edu
Havey
Daniel K
DK
Varner
Mychel E
ME
Stanton
John F
JF
Vaida
Veronica
V