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MARVEL analysis of high-resolution rovibrational spectra of 16O12C18O.
Alatoom, Dunia; Ibrahim, Mohammad Taha I; Furtenbacher, Tibor; Császár, Attila G; Alghizzawi, M; Yurchenko, Sergei N; Azzam, Ala'a A A; Tennyson, Jonathan.
Afiliación
  • Alatoom D; AstroJo Institute, Amman, Jordan.
  • Ibrahim MTI; Department of Physics and Astronomy, University College London, London, UK.
  • Furtenbacher T; Department of Physics, The University of Jordan, Amman, Jordan.
  • Császár AG; AstroJo Institute, Amman, Jordan.
  • Alghizzawi M; Department of Physics and Astronomy, University College London, London, UK.
  • Yurchenko SN; HUN-REN-ELTE Complex Chemical Systems Research Group, Budapest, Hungary.
  • Azzam AAA; HUN-REN-ELTE Complex Chemical Systems Research Group, Budapest, Hungary.
  • Tennyson J; Institute of Chemistry, Eötvös Loránd University, Budapest, Hungary.
J Comput Chem ; 45(30): 2558-2573, 2024 Nov 15.
Article en En | MEDLINE | ID: mdl-38997238
ABSTRACT
Empirical rovibrational energy levels are presented for the third most abundant, asymmetric carbon dioxide isotopologue, 16O12C18O, based on a compiled dataset of experimental rovibrational transitions collected from the literature. The 52 literature sources utilized provide 19,438 measured lines with unique assignments in the wavenumber range of 2-12,676 cm-1. The MARVEL (Measured Active Rotational-Vibrational Energy Levels) protocol, which is built upon the theory of spectroscopic networks, validates the great majority of these transitions and outputs 8786 empirical rovibrational energy levels with an uncertainty estimation based on the experimental uncertainties of the transitions. Issues found in the literature data, such as misassignment of quantum numbers, typographical errors, and misidentifications, are fixed before including them in the final MARVEL dataset and analysis. Comparison of the empirical energy-level data of this study with those in the line lists CDSD-2019 and Ames-2021 shows good overall agreement, significantly better for CDSD-2019; some issues raised by these comparisons are discussed.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Comput Chem Asunto de la revista: QUIMICA Año: 2024 Tipo del documento: Article País de afiliación: Jordania Pais de publicación: Estados Unidos
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Comput Chem Asunto de la revista: QUIMICA Año: 2024 Tipo del documento: Article País de afiliación: Jordania Pais de publicación: Estados Unidos