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<scp>MARVEL</scp> analysis of high‐resolution rovibrational spectra of <scp><sup>16</sup>O<sup>12</sup>C<sup>18</sup>O</scp>

Dunia Alatoom, M. Ibrahim, Tibor Furtenbacher, Attila G. Császár, M. Alghizzawi, S. N. Yurchenko, Ala’a Azzam, Jonathan Tennyson

2024Journal of Computational Chemistry15 citationsDOIOpen Access PDF

Abstract

Abstract Empirical rovibrational energy levels are presented for the third most abundant, asymmetric carbon dioxide isotopologue, 16 O 12 C 18 O, 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.

Topics & Concepts

Rotational–vibrational spectroscopyIsotopologueQuantum numberSpectral lineWavenumberPhysicsEnergy (signal processing)Atomic physicsLine (geometry)Spectral resolutionRange (aeronautics)Computational physicsChemistryMathematicsOpticsQuantum mechanicsMaterials scienceGeometryComposite materialAtmospheric Ozone and ClimateAtmospheric and Environmental Gas DynamicsSpectroscopy and Laser Applications