Fourier transform spectroscopy of CO2 isotopologues at 1.6µm: Line positions and intensities

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

doi:10.1016/j.jqsrt.2015.03.016

Cited by 12 publications

(11 citation statements)

References 18 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The 636 case clearly shows that this type of interaction is branch-specific and J-specific as illustrated in Another example of the intrapolyad interaction is the pair: 23301 (perturber) and 12212 -02201 (perturbed band), for which we depict the intensities scheme in Figure 6. [5,15].…”

Section: Resonancesmentioning

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%

“…enriched samples, Jacquemart et al[15] measured several bands for the 727 isotopologue. The authors argue that only lines stronger than 10 −25 cm/molecule are retrieved with 'good accuracy' and this accuracy is also strongly dependent on the knowledge of isotopic abundances.Figure 9compares intensities of different bands measured by Jacquemart et al with our predictions.…”

mentioning

confidence: 99%

“…It is evident that lines weaker than 1.0 × 10 −25 cm/molecule give reduced accuracy, as statistical spread appears an order-of-magnitude larger than for the strong bands measured in this experiment. Hence the experimental results[15] for the 30011 -00001, 31112 -01101 and 31113 -01101 band should be considered with caution.…”

mentioning

confidence: 99%

See 3 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

View full text Add to dashboard Cite

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.

show abstract

Section: Resonancesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

mentioning

confidence: 99%

mentioning

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

View full text Add to dashboard Cite

show abstract

“…On the other hand, the splitting between the stretches is around 1,064 cm −1 , large enough to expect α ≠ γ . The identification of the resonances 3 ω 1 ≈2 ω 3 and 4 ω 1 ≈2 ω 3 leads to polyad schemes

{\overset{P}{true}}_{213} = 2 {\overset{ν}{true}}_{1} + {\overset{ν}{true}}_{2} + 3 {\overset{ν}{true}}_{3},

{\overset{P}{true}}_{214} = 2 {\overset{ν}{true}}_{1} + {\overset{ν}{true}}_{2} + 4 {\overset{ν}{true}}_{3},

respectively. Polyad P 214 involves higher order interactions that the ones included in P 213 , a fact that may induce to preferred polyad P 213 .…”

Section: Polyad Preserving Hamiltoniansmentioning

confidence: 97%

An algebraic alternative for the accurate simulation of CO₂ Raman spectra

Bermúdez-Montaña

Carvajal

Pérez‐Bernal

et al. 2020

J Raman Spectroscopy

View full text Add to dashboard Cite

We present an accurate simulation of the Raman spectrum of the carbon dioxide molecule in the 1150–1500 cm−1 spectral range, comparing the results obtained using the three polyad schemes found in the literature of this molecule. The description of the molecule with the algebraic U1(2)×U(3)×U2(2) local model encompasses both stretching and bending degrees of freedom. A detailed analysis of the Hamiltonian interactions for the three polyad schemes provides fittings with root mean square deviations in the range 0.14–0.20 cm−1, involving 19 parameters taking into account the 178 experimental term energies found in the literature. Using a limited subset of 9 experimental transition moments, we optimize 5 partial derivatives of the mean polarizability and simulate the Raman spectrum of CO2 for the three polyad schemes. Comparing the calculated results with the experimental spectrum, we obtain an overall good agreement for the three polyads. However, an inspection in detail of the spectrum seems to show a slight preference for polyad P212 albeit not due to the interaction characterizing the polyad but due to anharmonic effects and energy distribution. Finally, we assess the effect of the Fermi resonance over CO2 Raman line intensities.

show abstract

MARVEL analysis of high‐resolution rovibrational spectra of ¹⁶O¹²C¹⁸O

Alatoom,

Ibrahim,

Furtenbacher

et al. 2024

J Comput Chem

View full text Add to dashboard Cite

Empirical rovibrational energy levels are presented for the third most abundant, asymmetric carbon dioxide isotopologue, 16O12C18O, based on a compiled dataset of experimental rovibrational transitions collected from the literature. The 52 literature sources utilized provide 19,438 measured lines with unique assignments in the wavenumber range of 2–12,676 cm−1. The MARVEL (Measured Active Rotational‐Vibrational Energy Levels) protocol, which is built upon the theory of spectroscopic networks, validates the great majority of these transitions and outputs 8786 empirical rovibrational energy levels with an uncertainty estimation based on the experimental uncertainties of the transitions. Issues found in the literature data, such as misassignment of quantum numbers, typographical errors, and misidentifications, are fixed before including them in the final MARVEL dataset and analysis. Comparison of the empirical energy‐level data of this study with those in the line lists CDSD‐2019 and Ames‐2021 shows good overall agreement, significantly better for CDSD‐2019; some issues raised by these comparisons are discussed.

show abstract

Fourier transform spectroscopy of CO2 isotopologues at 1.6µm: Line positions and intensities

Cited by 12 publications

References 18 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

An algebraic alternative for the accurate simulation of CO₂ Raman spectra

MARVEL analysis of high‐resolution rovibrational spectra of ¹⁶O¹²C¹⁸O

Contact Info

Product

Resources

About

Fourier transform spectroscopy of CO2 isotopologues at 1.6µm: Line positions and intensities

Cited by 12 publications

References 18 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

An algebraic alternative for the accurate simulation of CO2 Raman spectra

MARVEL analysis of high‐resolution rovibrational spectra of 16O12C18O

Contact Info

Product

Resources

About

An algebraic alternative for the accurate simulation of CO₂ Raman spectra

MARVEL analysis of high‐resolution rovibrational spectra of ¹⁶O¹²C¹⁸O