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Recommended isolated-line profile for representing high-resolution spectroscopic transitions (IUPAC Technical Report)

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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. | Pure Appl. Chem. 2014 86 12 1931 1943 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 Nikolai F. Zobov Jeanna Buldyreva Chris D. Boone Maria Domenica De Vizia Livio Gianfrani Jean-Michel Hartmann Robert McPheat Damien Weidmann Jonathan Murray Ngoc Hoa Ngo and Oleg L. Polyansky 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-resolu- tion 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 Article note Sponsoring body IUPAC Physical and Biophysical Chemistry Division see more details on p. 1941. Corresponding author Jonathan Tennyson Department of Physics and Astronomy University College London Gower Street London WC1E 6BT UK e-mail j.tennyson@ucl.ac.uk Peter F. Bernath Department of Chemistry and Biochemistry Old Dominion University Norfolk VA 23529 USA Alain Campargue Université Grenoble 1 CNRS UMR5588 LIPhy Grenoble F-38041 France Attila G. Császár Institute of Chemistry Loránd Eötvös University H-1117 Budapest Pázmány sétány 1 A Hungary and MTA-ELTE Research Group on Complex Chemical Systems H-1518 Budapest 112 P.O. Box 32 Hungary Ludovic Daumont GSMA UMR CNRS 7331 Université de Reims Champagne Ardenne U.F.R. Sciences Exactes et Naturelles Mou- lin de la Housse B.P. 1039 51687 .