The CW-CRDS spectra of the 16O/18O isotopologues of ozone between 5930 and 6340 cm−1. Part 2: 16O18O16O

Starikova, E.; Barbe, A.; Mondelain, D.; Kassi, S.; Campargue, A.; Backer, M.-R. De; Tyuterev, Vladimir G.

doi:10.1016/j.jqsrt.2012.12.023

Cited by 23 publications

(8 citation statements)

References 36 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…This convergence error is significantly lower than the uncertainties of the ozone PES. Figure 4 compares the energies of 16 O 3 band centers up to 8000 cm −1 obtained in this study with the previous calculation [64] and experimental data [8,[15][16][17][18][67][68][69][70][71][72]. The RMS deviation between the calculation of Ref.…”

Section: Similar To Previous Work By Alijah and Kokoouline On The H +mentioning

confidence: 53%

“…Comparison of the energies of band centers obtained in this study with the previous calculation [64] and experimental data [8,[15][16][17][18][67][68][69][70][71][72] for two vibrational symmetries (A 1 and A 2 in the D 3h group employed here, A 1 and B 1 in the C 2v group employed in Ref. [64]).…”

Section: Similar To Previous Work By Alijah and Kokoouline On The H +mentioning

confidence: 67%

“…Both investigations are based on SSB or mSSB potential surfaces [38] exhibiting the "reef"-structure features. Assignment of recent very sensitive cavity-ring-down laser experiments in the TS energy range (from 70% to 93% of D 0 ) have been possible [8,[67][68][69][70][71][72][73] due to ro-vibrational predictions using the NR PES that changed the shape of the bottleneck range along the MEP and transformed the reef into a kind of smooth shoulder. The predictions of bound states with this latter PES in the TS energy range (from 70% to 93% of D 0 ) exhibit average errors of only 1 − 2 cm −1 for six ozone isotopologues, 666, 668, 686, 868, 886 and 888 [74].…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Lifetimes and wave functions of ozone metastable vibrational states near the dissociation limit in a full-symmetry approach

et al. 2016

View full text Add to dashboard Cite

Energies and lifetimes (widths) of vibrational states above the lowest dissociation limit of 16 O 3 were determined using a previously-developed efficient approach, which combines hyperspherical coordinates and a complex absorbing potential. The calculations are based on a recently-computed potential energy surface of ozone determined with a spectroscopic accuracy [J. Chem. Phys. 139, 134307 (2013)]. The effect of permutational symmetry on rovibrational dynamics and the density of resonance states in O 3 is discussed in detail. Correspondence between quantum numbers appropriate for short-and long-range parts of wave functions of the rovibrational continuum is established. It is shown, by symmetry arguments, that the allowed purely vibrational (J = 0) levels of 16 O 3 and 18 O 3 , both made of bosons with zero nuclear spin, cannot dissociate on the ground state potential energy surface. Energies and wave functions of bound states of the ozone isotopologue 16 O 3 with rotational angular momentum J = 0 and 1 up to the dissociation threshold were also computed. For bound levels, good agreement with experimental energies is found:The RMS deviation between observed and calculated vibrational energies is 1 cm −1 . Rotational constants were determined and used for a simple identification of vibrational modes of calculated levels.

show abstract

Section: Similar To Previous Work By Alijah and Kokoouline On The H +mentioning

confidence: 53%

Section: Similar To Previous Work By Alijah and Kokoouline On The H +mentioning

confidence: 67%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Lifetimes and wave functions of ozone metastable vibrational states near the dissociation limit in a full-symmetry approach

et al. 2016

View full text Add to dashboard Cite

show abstract

“…This has permitted the observation of very weak lines with intensities down to 3 × 10 −29 cm/molecule at 296 K. This is three orders of magnitude lower than the weakest lines recorded with the FTS experimental set up and nine orders of magnitude lower than the strongest lines of the ν 3 band [64]. The CRDS set up was described in detail in [136] (and references therein) and was used for the analyses of many ozone spectra given in [137][138][139][140][141][142][143][144] for 16 O 3 , [145][146][147][148][149][150] for 18 O 3 and [151][152][153][154] for 18 O- 16 O mixtures of ozone.…”

Section: Ab Initio Calculations For Ozone Line Positionsmentioning

confidence: 99%

“…The reader can find all the relevant details in [136] and references therein. Other details concerning the specific case of ozone are given in [137][138][139][140][141][142][143][144][145][146][147][148][149][150][151][152][153][154]. Let us just recall a few important points in this review.…”

Section: Data Reductionmentioning

confidence: 99%

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

et al. 2022

View full text Add to dashboard Cite

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.

show abstract

16O18O16O Vibrational Energy and Rotational and Centrifugal Distortion Constants of the (223)-1, (dark1), (dark2) and (dark3) Interacting States. Band Center of the (2ν1 + 2ν2 + 3ν3)-1 Band

Guelachvili¹,

Picqué²

2019

Molecular Constants Mostly From Infrared Spectroscopy

View full text Add to dashboard Cite

The CW-CRDS spectra of the 16O/18O isotopologues of ozone between 5930 and 6340 cm−1. Part 2: 16O18O16O

Cited by 23 publications

References 36 publications

Lifetimes and wave functions of ozone metastable vibrational states near the dissociation limit in a full-symmetry approach

Lifetimes and wave functions of ozone metastable vibrational states near the dissociation limit in a full-symmetry approach

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

16O18O16O Vibrational Energy and Rotational and Centrifugal Distortion Constants of the (223)-1, (dark1), (dark2) and (dark3) Interacting States. Band Center of the (2ν1 + 2ν2 + 3ν3)-1 Band

Contact Info

Product

Resources

About