Franck-Condon factors and vibronic patterns of singlet-triplet transitions of 16O3 molecule falling near the dissociation threshold and above

Egorov, O. V.; Valiev, Rashid R.; Kurtén, Theo; Tyuterev, Vladimir G.

doi:10.1016/j.jqsrt.2021.107834

Cited by 9 publications

(4 citation statements)

References 101 publications

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“…The ozone molecule has a complex multi-reference electronic structure. Many efforts have been devoted to ab initio calculations of the potential energy surfaces [72][73][74][75][76]80,[109][110][111][112][113][114][115][116][117][118][119] with applications for dynamics [28][29][30][31]45,47,81,112,120,121].…”

Section: Ab Initio Calculations For Ozone Line Positionsmentioning

confidence: 99%

High Resolution Infrared Spectroscopy in Support of Ozone Atmospheric Monitoring and Validation of the Potential Energy Function

et al. 2022

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The first part of this review is a brief reminder of general information concerning atmospheric ozone, particularly related to its formation, destruction, observations of its decrease in the stratosphere, and its increase in the troposphere as a result of anthropogenic actions and solutions. A few words are said about the abandonment of the Airbus project Alliance, which was expected to be the substitute of the supersonic Concorde. This project is over due to the theoretical evaluation of the impact of a fleet in the stratosphere and has been replaced by the A380, which is now operating. The largest part is devoted to calculations and observations of the transitions in the infrared range and their applications for the atmosphere based both on effective models (Hamiltonian, symmetry rules, and dipole moments) and ab initio calculations. The complementarities of the two approaches are clearly demonstrated, particularly for the creation of an exhaustive line list consisting of more than 300,000 lines reaching experimental accuracies (from 0.00004 to 0.001 cm−1) for positions and a sub percent for the intensities in the 10 microns region. This contributes to definitively resolving the issue of the observed discrepancies between line intensity data in different spectral regions: between the infrared and ultraviolet ranges, on the one hand, and between 10 and 5 microns on the other hand. The following section is devoted to the application of recent work to improve the knowledge about the behavior of potential function at high energies. A controversial issue related to the shape of the potential function in the transition state range near the dissociation is discussed.

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Section: Ab Initio Calculations For Ozone Line Positionsmentioning

confidence: 99%

High Resolution Infrared Spectroscopy in Support of Ozone Atmospheric Monitoring and Validation of the Potential Energy Function

et al. 2022

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“…Consequently, in this high-energy range the vibration-rotation lines are not fully blended only in relatively restricted windows. Future work will be necessary to extend to 18 O 3 the theoretical calculations [68] and experimental analyses [87] for the vibronic hot Wulf band system, which has been recently reported in the range for 16 O 3 .…”

Section: Discussionmentioning

confidence: 95%

“…In the present study, we focus on the region between 7920 and 7985 cm -1 because just below and after this interval the absorption is dominated by much stronger diffuse features of the vibronic hot bands of the Wulf system [64]. The strongest cold bands of the Wulf singlet-triplet transitions fall to the range 9500-12500 cm -1 and have been studied in a series of works [65][66][67][68] (and references therein).…”

Section: (mentioning

confidence: 99%

Cavity-ring-down spectroscopy of the heavy ozone isotopologue 18O3: Analysis of a high energy band near 95% of the dissociation threshold

Vasilchenko

Barbe

Starikova

et al. 2022

Journal of Quantitative Spectroscopy and Radiative Transfer

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“…The absorption in the Wulf bands near 1 micron are due to the transitions from the electronic ground state (GS) towards rovibrational levels of the 3 A2, 3 B2 and 3 B1 triplet states just above the GS dissociation energy of 1.06 eV. These bands have been studied in [1,2] (and refs therein), however the reported in [2] line intensities were contradictory [3]. The absolute values of the absorption cross-sections of the strongest Wulf bands have not been published and are lacking in the spectroscopic databases (HITRAN, GEISA or S&MPO) that are widely used for the atmospheric remote sensing.…”

Section: Absorption Cross-sections In the Near Ir Range Of Wulf Bands...mentioning

confidence: 99%

Accurate absorption intensities of ozone in a wide IR spectral range from experimental measurements and ab initio calculations

Vasilchenko,

Barbe,

Egorov

et al. 2023

EPJ Web Conf.

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Recent results of a long-term effort of Tomsk-Reims research teams on accurate intensity data obtained from high-resolution absorption spectra of ozone suitable for the atmospheric remote sensing in a wide IR range are summarized. This includes vibronic bands corresponding to the transitions towards triplet electronic states near 1 µm, and vibration-rotation bands covering the far-infrared and near-infrared ranges.

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Franck-Condon factors and vibronic patterns of singlet-triplet transitions of 16O3 molecule falling near the dissociation threshold and above

Cited by 9 publications

References 101 publications

High Resolution Infrared Spectroscopy in Support of Ozone Atmospheric Monitoring and Validation of the Potential Energy Function

High Resolution Infrared Spectroscopy in Support of Ozone Atmospheric Monitoring and Validation of the Potential Energy Function

Cavity-ring-down spectroscopy of the heavy ozone isotopologue 18O3: Analysis of a high energy band near 95% of the dissociation threshold

Accurate absorption intensities of ozone in a wide IR spectral range from experimental measurements and ab initio calculations

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