MARVEL analysis of high-resolution rovibrational spectra of   13 C   16 O   2 .

Autor: Ibrahim MTI; AstroJo Institute, Amman, Jordan.; Department of Physics and Astronomy, University College London, London, UK., Alatoom D; AstroJo Institute, Amman, Jordan.; Department of Physics and Astronomy, University College London, London, UK., Furtenbacher T; HUN-REN-ELTE Complex Chemical Systems Research Group, Budapest, Hungary., Császár AG; ELTE Eötvös Loránd University, Institute of Chemistry, Budapest and HUN-REN-ELTE Complex Chemical Systems Research Group, Budapest, Hungary., Yurchenko SN; Department of Physics and Astronomy, University College London, London, UK., Azzam AAA; AstroJo Institute, Amman, Jordan.; Department of Physics, The University of Jordan, Amman, Jordan., Tennyson J; Department of Physics and Astronomy, University College London, London, UK.
Jazyk: angličtina
Zdroj: Journal of computational chemistry [J Comput Chem] 2024 May 15; Vol. 45 (13), pp. 969-984. Date of Electronic Publication: 2024 Jan 08.
DOI: 10.1002/jcc.27266
Abstrakt: A set of empirical rovibrational energy levels, obtained through the MARVEL (measured active rotational-vibrational energy levels) procedure, is presented for the   13 C   16 O   2 isotopologue of carbon dioxide. This procedure begins with the collection and analysis of experimental rovibrational transitions from the literature, allowing for a comprehensive review of the literature on the high-resolution spectroscopy of   13 C   16 O   2 , which is also presented. A total of 60 sources out of more than 750 checked provided 14,101 uniquely measured and assigned rovibrational transitions in the wavenumber range of 579-13,735 cm   - 1 . This is followed by a weighted least-squares refinement yielding the energy levels of the states involved in the measured transitions. Altogether 6318 empirical rovibrational energies have been determined for   13 C   16 O   2 . Finally, estimates have been given for the uncertainties of the empirical energies, based on the experimental uncertainties of the transitions. The detailed analysis of the lines and the spectroscopic network built from them, as well as the uncertainty estimates, all serve to pinpoint possible errors in the experimental data, such as typos, misassignment of quantum numbers, and misidentifications. Errors found in the literature data were corrected before including them in the final MARVEL dataset and analysis.
(© 2024 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.)
Databáze: MEDLINE
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