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Recommended isolated-line profile for representing high-resolution spectroscopic transitions

Published

Author(s)

Joseph T. Hodges, Jonathan Tennyson, P F. Bernath, Alain Campargue, A Csaszar, L Daumont, R R. Gamache, D Lisak, Olga Naumenko, Lawrence Rothman, Ha Tran, N Zobov, Boone Chris, L Gianfrani, Jean M. Hartmann

Abstract

Recommendations 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 high-resolution rotational-vibrational isolated transitions perturbed by gas phase neutral molecules are presented. The well-documented inadequacies of the Voigt profile, used almost universally by databases and radiative transfer codes, to represent the effects of pressure and Doppler broadening on the vibrational-rotational and pure rotational isolated transitions of water have resulted in the development of a variety of alternative line profile models. These models capture more of the physics involved in the influence of pressure on the line- shape but, in general, at the price of greater complexity. The Task Group recommends that the partially-Correlated quadratic-Speed-Dependent Hard-Collision profile should be adopted as the appropriate model of high-resolution spectroscopy moving beyond the Voigt profile. For simplicity this should be called the Hartmann-Tran profile (HTP). This profile 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.
Citation
Pure and Applied Chemistry

Keywords

water, line profile, absorption spectroscopy, Voigt profile

Citation

Hodges, J. , Tennyson, J. , Bernath, P. , Campargue, A. , Csaszar, A. , Daumont, L. , Gamache, R. , Lisak, D. , Naumenko, O. , Rothman, L. , Tran, H. , Zobov, N. , Chris, B. , Gianfrani, L. and Hartmann, J. (2014), Recommended isolated-line profile for representing high-resolution spectroscopic transitions, Pure and Applied Chemistry, [online], https://doi.org/10.1515/pac-2014-0208 (Accessed June 25, 2024)

Issues

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Created September 11, 2014, Updated November 10, 2018