Infrared spectroscopy of 17 O- and 18 O-enriched carbon dioxide: Line positions and intensities in the 4681–5337 cm −1 region

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

doi:10.1016/j.jqsrt.2015.02.019

Cited by 12 publications

(13 citation statements)

References 31 publications

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“…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%

“…In both cases accurate values of line intensities are required. Otherwise, as shown in [26], calculation of the fraction of 14 methods based on quantum cascade lasers to monitor 13 C/ 12 C isotope ratios in identification of bio-geo-chemical origins of carbon dioxide emissions from the soil-air interface [27]. Spectra of isotopologues can be used for a variety of different tasks such as the recent suggestion that observations of absorptions by 13 C 16 O 2 in breath analysis provides a non-invasive means of diagnosing gastrointestinal cancers [28].…”

Section: Introductionmentioning

confidence: 99%

“…Experimental line-intensity measurements for isotopologues other than the main 626 one are much more challenging due to their low natural abundance, which ranges from 1% for 13 C 16 O 2 (636) down to 10 −10 % for the unstable 14 C 16 O 2 (646). Enriched samples feature the need for precise (a priori ) knowledge of isotopologue concentration.…”

Section: Introductionmentioning

confidence: 99%

“…Several measurements have been made since the last edition of the database, to pursue the elusive naturally abundant molecules, although these studies also have uncertainties well above the desired 1% threshold. The most accurate recent experiments by Devi et al [11], Jacquemart et al [12,13,14,15], Karlovets et al [5] and Durry et al [16] address several bands of carbon dioxide isotopologues with unprecedented, though still unsatisfactory, intensity accuracies between 1% and 20%.…”

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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Section: Line Positionsmentioning

confidence: 91%

Section: Introductionmentioning

confidence: 99%

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

“…Äàííàÿ ñòàòüÿ ïîñâÿùåíà ïðîãðàììå ìóëüòèñïåêòðàëüíîé ïîäãîíêè MultiSpectrum Fitting (MSF), êîòîðàÿ óaeå õîðîøî ñåáÿ çàðåêîìåíäîâàëà â ðàáîòå ñî ñïåêòðàìè àöåòèëåíà, ìåòàíà, óãëåêèñëîãî ãàçà è äâóîêèñè àçîòà. Ïðèìåðû ìîaeíî íàéòè â [1][2][3][4].…”

Section: ââåäåíèåunclassified

Determination of parameters of spectral lines from several absorption spectra with the MultiSpectrum Fitting computer code

2015

AOO

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Ïîñòóïèëà â ðåäàêöèþ 3.03.2015 ã. Ïðåäñòàâëåíà ïðîãðàììà MultiSpectrum Fitting, ïðåäíàçíà÷åííàÿ äëÿ ïîëó÷åíèÿ ïàðàìåòðîâ ñïåêòðàëüíûõ ëèíèé ñ ïîìîùüþ èõ îäíîâðåìåííîé ïîäãîíêè ê íåñêîëüêèì ñïåêòðàì ïîãëîùåíèÿ, çàïèñàííûì ïðè ðàçíûõ óñëîâèÿõ. Îïðåäåëÿåìûìè ïàðàìåòðàìè ÿâëÿþòñÿ ïîëîaeåíèÿ ëèíèé, èõ èíòåíñèâíîñòè, êîýôôèöèåíòû óøèðåíèÿ è ñäâèãà äàâëåíèåì è ýíåðãèè íèaeíåãî ñîñòîÿíèÿ äèïîëüíûõ ïåðåõîäîâ â ìîëåêóëå. Èçëîaeåíû îñíîâíûå ïðèíöèïû, âîçìîaeíîñòè è àëãîðèòìû ïðîãðàììû.

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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.

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Infrared spectroscopy of 17 O- and 18 O-enriched carbon dioxide: Line positions and intensities in the 4681–5337 cm −1 region

Cited by 12 publications

References 31 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

Determination of parameters of spectral lines from several absorption spectra with the MultiSpectrum Fitting computer code

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

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