Complete RITZ Set of Ro-Vibrational Energy Levels of 16O3 Deduced from Experimental Spectra: Critical Analysis of Transition Frequencies in Spectroscopic Databases

被引:0
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作者
Tashkun, Sergey [1 ]
Barbe, Alain [2 ]
Mikhailenko, Semen [1 ]
Starikova, Evgeniya [1 ]
Tyuterev, Vladimir [1 ,3 ]
机构
[1] VE Zuev Inst Atmospher Opt SB RAS, Lab Theoret Spect, 1 Academician Zuev Sq, Tomsk 634055, Russia
[2] CNRS, Grp Spectrometrie Mol & Atmospher, UFR Sci, UMR 7331, BP 1039, F-51687 Reims 2, France
[3] Tomsk State Univ, Lab Quantum Mech Mol & Radiat Proc, 36 Lenin Ave, Tomsk 634050, Russia
关键词
CW-CAVITY RING; HIGH-RESOLUTION SPECTRA; 10; MU-M; MILLIMETER-WAVE SPECTRUM; S-AND-MPO; LINE POSITIONS; OZONE MOLECULE; INFRARED-SPECTRUM; 010; STATES; HOT BANDS;
D O I
10.1063/5.0232298
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
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 O-16(3) molecule up to the maximum rotational quantum numbers J = 80, K-a = 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 x 10(-6) cm(-1). For infrared transitions up to the fundamental and second overtone and combinational bands, including 10 and 5 mu m regions important for atmospheric and astrophysical applications, the rms deviation is 1.8 x 10(-4) cm(-1). For the entire set of lines, the rms deviation is 5.5 x 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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页数:23
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