Infrared spectroscopy of 17O- and 18O-enriched carbon dioxide: Line positions and intensities in the 3200–4700cm−1 region. Global modeling of the line positions of 16O12C17O and 17O12C17O

Borkov, Yu.G.; Jacquemart, D.; Lyulin, O.M.; Tashkun, S.A.; Perevalov, V. I.

doi:10.1016/j.jqsrt.2013.11.008

Cited by 29 publications

(14 citation statements)

References 56 publications

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“…In the present study we compute new line lists for six symmetric isotopologues of carbon dioxide: 13…”

Section: Resultsmentioning

confidence: 99%

“…The good predictive ability of the resulting effective Hamiltonian parameters has been demonstrated many times [5,12,13,14,40,41]. The exceptions are several bands of the asymmetric isotopologues which are perturbed by the interpolyad resonance anharmonic interactions.…”

Section: Line Positionsmentioning

confidence: 91%

“…A comprehensive source of spectroscopic data for carbon dioxide is the HITRAN database [8]. The 2012 release of this database contains line lists for the 13 The database comprises both semi-empirical (taken from the pre-release of the CDSD database [9,10]) and purely experimental entries. Multiple data sources are reflected by discontinuities in intensity patterns of some bands [3].…”

Section: Introductionmentioning

confidence: 99%

“…A comprehensive source of spectroscopic data for carbon dioxide is the HITRAN database [8]. The 2012 release of this database contains line lists for the 13 C 16 O 2 (636), 12 C 17 O 2 (727), 12 C 18 O 2 (828) and 13 C 18 O 2 (838) isotopologues, all featuring spectral gaps because of lack of experimental data. Line intensities included in the database have uncertainties of 5-20%, thus well above current requirements.…”

Section: Introductionmentioning

confidence: 99%

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Room temperature line lists for CO2 symmetric isotopologues with ab initio computed intensities

Żak

Tennyson

Polyansky

et al. 2017

Journal of Quantitative Spectroscopy and Radiative Transfer

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Remote sensing experiments require high-accuracy, preferably sub-percent, line intensities and in response to this need we present computed room temperature line lists for six symmetric isotopologues of carbon dioxide: 13 C 16 O 2 , 14 C 16 O 2 , 12 C 17 O 2 , 12 C 18 O 2 , 13 C 17 O 2 and 13 C 18 O 2 , covering the range 0-8000 cm −1 . Our calculation scheme is based on variational nuclear motion calculations and on a reliability analysis of the generated line intensities. Rotationvibration wavefunctions and energy levels are computed using the DVR3D software suite and a high quality semi-empirical potential energy surface (PES), followed by computation of intensities using an ab initio dipole moment surface (DMS). Four line lists are computed for each isotopologue to quantify sensitivity to minor distortions of the PES/DMS. Reliable lines are benchmarked against recent state-of-the-art measurements and against the HITRAN2012 database, supporting the claim that the majority of line intensities for strong bands are predicted with sub-percent accuracy. Accurate line positions are generated using an effective Hamiltonian. We recommend the use of these line lists for future remote sensing studies and their inclusion in databases.

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“…In the present study we compute new line lists for six symmetric isotopologues of carbon dioxide: 13…”

Section: Resultsmentioning

confidence: 99%

Section: Line Positionsmentioning

confidence: 91%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Room temperature line lists for CO2 symmetric isotopologues with ab initio computed intensities

Żak

Tennyson

Polyansky

et al. 2017

Journal of Quantitative Spectroscopy and Radiative Transfer

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show abstract

“…Wavenumber ( of positions and intensities, performed as described in Borkov et al (2014). Realistic uncertainties of the line intensities in each band of interest were provided by V. Perevalov (private communication 2014).…”

Section: Isotopementioning

confidence: 99%

Ground-based IR observation of oxygen isotope ratios in Venus׳s atmosphere

Iwagami

Hashimoto

Ohtsuki

et al. 2015

Planetary and Space Science

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MARVEL analysis of high‐resolution rovibrational spectra of 13C 16O 2

Ibrahim,

Alatoom,

Furtenbacher

et al. 2024

J Comput Chem

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A set of empirical rovibrational energy levels, obtained through the MARVEL (measured active rotational‐vibrational energy levels) procedure, is presented for the CO isotopologue of carbon dioxide. This procedure begins with the collection and analysis of experimental rovibrational transitions from the literature, allowing for a comprehensive review of the literature on the high‐resolution spectroscopy of CO, which is also presented. A total of 60 sources out of more than 750 checked provided 14,101 uniquely measured and assigned rovibrational transitions in the wavenumber range of 579–13,735 cm. This is followed by a weighted least‐squares refinement yielding the energy levels of the states involved in the measured transitions. Altogether 6318 empirical rovibrational energies have been determined for CO. Finally, estimates have been given for the uncertainties of the empirical energies, based on the experimental uncertainties of the transitions. The detailed analysis of the lines and the spectroscopic network built from them, as well as the uncertainty estimates, all serve to pinpoint possible errors in the experimental data, such as typos, misassignment of quantum numbers, and misidentifications. Errors found in the literature data were corrected before including them in the final MARVEL dataset and analysis.

show abstract

Infrared spectroscopy of 17O- and 18O-enriched carbon dioxide: Line positions and intensities in the 3200–4700cm−1 region. Global modeling of the line positions of 16O12C17O and 17O12C17O

Cited by 29 publications

References 56 publications

Room temperature line lists for CO2 symmetric isotopologues with ab initio computed intensities

Room temperature line lists for CO2 symmetric isotopologues with ab initio computed intensities

Ground-based IR observation of oxygen isotope ratios in Venus׳s atmosphere

MARVEL analysis of high‐resolution rovibrational spectra of 13C 16O 2

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