MARVEL Analysis of High-Resolution Rovibrational Spectra of 16O13C18O

A large set of validated experimental transitions and empirical rovibrational energy levels are reported for the fifth most abundant carbon dioxide isotopologue, 16O13C18O (in a shorthand notation, 638). Validation of the transitions and determination of the empirical energy levels are based on a co...

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Veröffentlicht in:Journal of computational chemistry 2025-01, Vol.46 (1), p.e27541
Hauptverfasser: Azzam, Ala'a A A, Tennyson, Jonathan, Yurchenko, Sergei N, Furtenbacher, Tibor, Császár, Attila G
Format: Artikel
Sprache:eng
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Zusammenfassung:A large set of validated experimental transitions and empirical rovibrational energy levels are reported for the fifth most abundant carbon dioxide isotopologue, 16O13C18O (in a shorthand notation, 638). Validation of the transitions and determination of the empirical energy levels are based on a compiled and carefully checked dataset, collected from 35 literature sources, containing 12 348/7432 measured/unique lines in the wavenumber range of 578-9318 cm-1. The MARVEL (Measured Active Rotational-Vibrational Energy Levels) protocol, built upon the theory of spectroscopic networks, not only validates the vast majority of the measured transitions, but also yields 3975 empirical rovibrational energy levels, with uncertainty estimates compliant with the experimental uncertainties of the transitions.A large set of validated experimental transitions and empirical rovibrational energy levels are reported for the fifth most abundant carbon dioxide isotopologue, 16O13C18O (in a shorthand notation, 638). Validation of the transitions and determination of the empirical energy levels are based on a compiled and carefully checked dataset, collected from 35 literature sources, containing 12 348/7432 measured/unique lines in the wavenumber range of 578-9318 cm-1. The MARVEL (Measured Active Rotational-Vibrational Energy Levels) protocol, built upon the theory of spectroscopic networks, not only validates the vast majority of the measured transitions, but also yields 3975 empirical rovibrational energy levels, with uncertainty estimates compliant with the experimental uncertainties of the transitions.
ISSN:1096-987X
0192-8651
1096-987X
DOI:10.1002/jcc.27541