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Article
The Simulation of Infrared Bands from the Analyses of Rotational Spectra: the 2ν9ν9 and ν5ν9 hot bands of HNO3
Journal of Quantitative Spectroscopy and Radiative Transfer
  • Douglas T. Petkie, Wright State University - Main Campus
  • Paul Helminger
  • B. P. Winnewisser
  • Rebecca A. H. Butler
  • K. W. Jucks
  • Frank C. De Lucia
Document Type
Article
Publication Date
5-1-2005
Abstract
The results of millimeter and submillimeter wave rotational spectroscopy are used to simulate the complex structure of the 2ν9–ν9 (438cm−1) and ν5–ν9 (421cm−1) hot bands. The comparison data were obtained with a high-resolution Bruker FTIR. The combination of the quality of these data and the complexity of the spectra of these interacting states represents a stringent test for the simulation. It is shown that the agreement is very good and that this approach is generally advantageous. From this simulation, the ratios of the transition dipole moments for the 2ν9–ν9 and ν5–ν9 hot bands with respect to theν9 fundamental band were found to be 1.38(11) and 0.67(20), respectively. Using these results, the calculated integrated band intensities for the hot bands at 296K were determined to be Sv(2ν9–ν9)=1.63×10−18cm−1/(mol cm−2) and Sv(ν5–ν9)=0.36×10−18cm−1/(mol cm−2). These results were used to successfully simulate high-resolution stratospheric spectra obtained from a balloon flight of the FIRS-2 spectrometer. The more general problem of the rotation–vibration database and the optimal use of both microwave and infrared data to define it is discussed. It is concluded that it is best if the combination of data takes place at the level of the original spectra.
DOI
10.1016/j.jqsrt.2004.03.003
Citation Information
Douglas T. Petkie, Paul Helminger, B. P. Winnewisser, Rebecca A. H. Butler, et al.. "The Simulation of Infrared Bands from the Analyses of Rotational Spectra: the 2ν9–ν9 and ν5–ν9 hot bands of HNO3" Journal of Quantitative Spectroscopy and Radiative Transfer Vol. 92 Iss. 2 (2005) p. 129 - 141 ISSN: 00224073
Available at: http://works.bepress.com/douglas_petkie/80/