Recommended isolated-line profile for representing high-resolution spectroscopic transitions (IUPAC technical report)

Jonathan Tennyson, Peter F. Bernath, Alain Campargue, Attila G. Császár, Ludovic Daumont, Robert R. Gamache, Joseph T. Hodges, Daniel Lisak, Olga V. Naumenko, Laurence S. Rothman, Ha Tran, Jean Michel Hartmann, Nikolai F. Zobov, Jeanna Buldyreva, Chris D. Boone, Maria Domenica De Vizia, Livio Gianfrani, Robert McPheat, Damien Weidmann, Jonathan MurrayNgoc Hoa Ngo, Oleg L. Polyansky

Research output: Contribution to journalArticle

141 Citations (Scopus)

Abstract

The report of an IUPAC Task Group, formed in 2011 on "Intensities and line shapes in high-resolution spectra of water isotopologues from experiment and theory" (Project No. 2011-022-2-100), on line profiles of isolated high-resolution rotational-vibrational transitions perturbed by neutral gas-phase molecules is presented. The well-documented inadequacies of the Voigt profile (VP), used almost universally by databases and radiative-transfer codes, to represent pressure effects and Doppler broadening in isolated vibrationalrotational and pure rotational transitions of the water molecule have resulted in the development of a variety of alternative line-profile models. These models capture more of the physics of the influence of pressure on line shapes but, in general, at the price of greater complexity. The Task Group recommends that the partially Correlated quadratic-Speed-Dependent Hard-Collision profile (pCqSD-HCP) should be adopted as the appropriate model for high-resolution spectroscopy. For simplicity this should be called the Hartmann-Tran profile (HTP). The HTP is sophisticated enough to capture the various collisional contributions to the isolated line shape, can be computed in a straightforward and rapid manner, and reduces to simpler profiles, including the Voigt profile, under certain simplifying assumptions.

Original languageEnglish
Pages (from-to)1931-1943
Number of pages13
JournalPure and Applied Chemistry
Volume86
Issue number12
DOIs
Publication statusPublished - Dec 1 2014

Keywords

  • High-resolution spectroscopy
  • Iupac physical and biophysical chemistry division
  • Line profiles
  • Line shifts
  • Water vapor

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

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    Tennyson, J., Bernath, P. F., Campargue, A., Császár, A. G., Daumont, L., Gamache, R. R., Hodges, J. T., Lisak, D., Naumenko, O. V., Rothman, L. S., Tran, H., Hartmann, J. M., Zobov, N. F., Buldyreva, J., Boone, C. D., De Vizia, M. D., Gianfrani, L., McPheat, R., Weidmann, D., ... Polyansky, O. L. (2014). Recommended isolated-line profile for representing high-resolution spectroscopic transitions (IUPAC technical report). Pure and Applied Chemistry, 86(12), 1931-1943. https://doi.org/10.1515/pac-2014-0208