Room temperature line lists for deuterated water

Kyuberis, Aleksandra A.; Zobov, Nikolay F.; Naumenko, O. V.; Воронин, Б А; Polyansky, Oleg L.; Lodi, Lorenzo; Liu, Anwen; Hu, S.-M.; Tennyson, Jonathan

doi:10.1016/j.jqsrt.2017.06.026

Cited by 40 publications

(21 citation statements)

References 79 publications

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“…Maximum deviations correspond to ab initio values from Refs. [50,51] and exceed 0.03 cm -1 for H2 18 O and H2 17 O and 0.11 cm -1 for HD 18 O and HD 17 O. Fig.…”

Section: Figmentioning

confidence: 79%

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The far-infrared spectrum of 18O enriched water vapour (40–700 cm−1)

Михайленко

Béguier

Odintsova

et al. 2020

Journal of Quantitative Spectroscopy and Radiative Transfer

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The rotational spectrum of water vapour highly enriched in 18 O has been studied by high resolution (≈ 0.001 cm -1 ) Fourier transform spectroscopy at the AILES beam line of the SOLEIL synchrotron. The room temperature absorption spectrum has been recorded between 40 and 700 cm -1 . The 18 O enrichment of the sample was about 97% while the gas pressure and the absorption pathlength were set to 0.97 mbar and 151.75 m, respectively. The spectrum contains more than 4800 rotational transitions from seven water isotopologues (H2 18 O, H2 16 O, H2 17 O, HD 18 O, HD 16 O, HD 17 O, D2 18 O). The assignments were performed using known experimental energy levels as well as calculated line lists based on the results of Schwenke and Partridge. The amount and accuracy of the reported line positions represent an important extension compared to previous works. Overall, lines of about 2570 transitions are observed for the first time and 35, 41, 50, and 16 new energy levels are determined for H2 18 O, H2 17 O, HD 18 O, and HD 17 O, respectively. The set of derived energy levels shows a number of important differences from those recommended by an IUPAC-task group. Compared to the HITRAN2016 database, numerous deviations of line positions (up to 0.15 cm -1 ) are found for the H2 17 O, H2 18 O, HD 17 O, and HD 18 O species. Incomplete and wrong HITRAN's assignments of more than 90 transitions for H2 18 O, H2 17 O and HD 18 O are identified. Overall, the measured line positions will allow to significantly refine and complete the sets of empirical energy levels of H2 18 O, H2 17 O, HD 18 O and HD 17 O in the ground vibrational state.

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“…Maximum deviations correspond to ab initio values from Refs. [50,51] and exceed 0.03 cm -1 for H2 18 O and H2 17 O and 0.11 cm -1 for HD 18 O and HD 17 O. Fig.…”

Section: Figmentioning

confidence: 79%

“…552 lines with intensity below 8.3×10 -25 cm/molecule remain unassigned. The relative abundances of the different water isotopologues were estimated from the ratio of the measured line intensities to their calculated values [46][47][48][49][50][51].…”

Section: Rovibrational Assignmentsmentioning

confidence: 99%

The far-infrared spectrum of 18O enriched water vapour (40–700 cm−1)

Михайленко

Béguier

Odintsova

et al. 2020

Journal of Quantitative Spectroscopy and Radiative Transfer

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“…This use, plus the availability of reliable transition‐state structures for the title reactions, encouraged us to reexamine the spectra from these reactions and obtain the best possible information from the chemiluminescence spectra. Development of the HITRAN spectroscopic database 14 and accurate quantum mechanical calculations of positions and intensities of absorption spectroscopic lines for H 2 O, HOD, and D 2 O 15–17 make it possible to improve simulations of all spectra, and especially the spectra from emission of the OD stretch mode from HOD and D 2 O. An important new improvement to the model bands in the present study was to account for the extensive mixing of vibrational states due to Fermi and Darling‐Dennison resonance interactions.…”

Section: Introductionmentioning

confidence: 99%

Reactions of OH and OD radicals with simple thiols and sulfides studied by infrared chemiluminescence of isotopic water products: Reaction OH + CH₃SH revisited

Butkovskaya

Setser

2021

Int J of Chemical Kinetics

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Vibrational excitation of the H2O, HOD, and D2O product molecules from the reactions of OH and OD radicals with CH3SH, CH3C(O)SH, (CH3)3CSH, H2S, and CH3SCH3 was determined by modeling the infrared emission spectra using a renovated and extended set of model spectroscopic bands. Using the deuterated reactant, CH3SD, it was possible to separate spectra of abstraction from C‐ and S‐sites, which allowed measurement of branching fractions and kinetic isotope effects for individual channels. For the OH + CH3SH reaction, branching fractions of 0.13 ± 0.03 (C─H) and 0.87 ± 0.03 (S─H) were obtained. The vibrational energy released to water from abstraction of H‐atoms from the C─H and S─H sites of the reactant molecules is described. The results reported in this paper take precedence over an earlier study of CH3SH. The vibrational energy partitioning between the stretch and bend modes of water molecules from the reactions of the thiols and related reactions of H2S and CH3SCH3 are discussed. The mechanism for the OH + CH3SSCH3 reaction was confirmed to be addition followed mainly by decomposition to CH3SH and CH3SO.

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“…33,34 Similarly, the most recent edition of the HITRAN database, HITRAN2016, 30 makes use of MARVEL energy levels for H 2 n O (n = 16, 17, 18), 35,36 as well as for the deuterated isotopologues. 37 MARVEL energy levels formed a key part of a procedure used to greatly improve predicted energy levels for water isotopologues. 33 Empirical (MARVEL) rovibrational energies have also been used to generate the most accurate partition functions available for H 2 16 O 38 and heavy water (and its three constituent isotopologues).…”

Section: Introductionmentioning

confidence: 99%