Recommended isolated-line profile for representing high-resolution spectroscopic transitions (IUPAC Technical Report)
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 vibrational-rotational 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 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.
Cite
@article{arxiv.1409.7782,
title = {Recommended isolated-line profile for representing high-resolution spectroscopic transitions (IUPAC Technical Report)},
author = {Jonathan Tennyson and Peter F. Bernath and Alain Campargue and Attila G. Csaszar and Ludovic Daumont and Robert R. Gamache and Joseph T. Hodges and Daniel Lisak and Olga V. Naumenko and Laurence S. Rothman and Ha Tran and Nikolai F. Zobov and Jeanna Buldyreva and Chris D. Boone and Maria Domenica De Vizia and Livio Gianfrani and Jean-Michel Hartmann and Robert McPheat and Jonathan Murray and Ngoc Hoa Ngo and Oleg L. Polyansky and Damien Weidmann},
journal= {arXiv preprint arXiv:1409.7782},
year = {2015}
}
Comments
Accepted for publication in Pure and Applied Chemistry