In this work, we provide the most complete to date reference data for 28 572 rovibrational levels of the electronic ground state of the ozone 16O3 molecule up to the maximum rotational quantum numbers J = 80, Ka = 29 determined from 75 290 experimental transitions covering the range (0.3–7999) cm−1. These energy levels belong to 98 vibrational states extending up to 96.7% of the first dissociation threshold D0 of the molecule. The energy determination procedure is based uniquely on the fundamental Ritz-Planck-Einstein energy conservation principle without use of any approximate Hamiltonian models. A dedicated RITZ computer code produces uncertainties and the correlation matrix for all derived energy levels and permits the prediction of confidence intervals for all dipole-allowed transitions among these levels. The rms deviation of the RITZ transitions for microwave experimental data up to the THz range is 2.6 × 10−6 cm−1. For infrared transitions up to the fundamental and second overtone and combinational bands, including 10 and 5 µm regions important for atmospheric and astrophysical applications, the rms deviation is 1.8 × 10−4 cm−1. For the entire set of lines, the rms deviation is 5.5 × 10−4 cm−1 with the overall dimensionless weighted standard deviation of 0.7. Most of the energy level data is original. For the regions above 6000 cm−1, where empirical data have been previously obtained in the literature from CRDS laser measurements, our data agree well with the published values but provide a more realistic uncertainty analysis. Detailed comparisons of the RITZ transitions with the HITRAN2020 database are discussed and related recommendations are suggested.
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December 2024
Research Article|
December 03 2024
Complete RITZ Set of Ro-Vibrational Energy Levels of 16O3 Deduced from Experimental Spectra: Critical Analysis of Transition Frequencies in Spectroscopic Databases
Sergey Tashkun;
Sergey Tashkun
1
Laboratory of Theoretical Spectroscopy, V.E. Zuev Institute of Atmospheric Optics SB RAS
, 1, Academician Zuev Sq., Tomsk 634055, Russia
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Alain Barbe;
Alain Barbe
2
Groupe de Spectrométrie Moléculaire et Atmosphérique, UMR CNRS 7331
, UFR Sciences BP 1039, 51687 Reims Cedex 2, France
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Semen Mikhailenko
;
Semen Mikhailenko
1
Laboratory of Theoretical Spectroscopy, V.E. Zuev Institute of Atmospheric Optics SB RAS
, 1, Academician Zuev Sq., Tomsk 634055, Russia
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Evgeniya Starikova
;
Evgeniya Starikova
1
Laboratory of Theoretical Spectroscopy, V.E. Zuev Institute of Atmospheric Optics SB RAS
, 1, Academician Zuev Sq., Tomsk 634055, Russia
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Vladimir Tyuterev
Vladimir Tyuterev
a)
1
Laboratory of Theoretical Spectroscopy, V.E. Zuev Institute of Atmospheric Optics SB RAS
, 1, Academician Zuev Sq., Tomsk 634055, Russia
3
Laboratory of Quantum Mechanics of Molecules and Radiative Processes, Tomsk State University
, 36, Lenin Ave., Tomsk 634050, Russia
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J. Phys. Chem. Ref. Data 53, 043101 (2024)
Article history
Received:
August 06 2024
Accepted:
October 03 2024
Citation
Sergey Tashkun, Alain Barbe, Semen Mikhailenko, Evgeniya Starikova, Vladimir Tyuterev; Complete RITZ Set of Ro-Vibrational Energy Levels of 16O3 Deduced from Experimental Spectra: Critical Analysis of Transition Frequencies in Spectroscopic Databases. J. Phys. Chem. Ref. Data 1 December 2024; 53 (4): 043101. https://doi.org/10.1063/5.0232298
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