ExoMol molecular line lists XIX: high-accuracy computed hot line lists for H218O and H217O

Polyansky, Oleg L.; Kyuberis, Aleksandra A.; Lodi, Lorenzo; Tennyson, Jonathan; Yurchenko, Sergei N.; Ovsyannikov, Roman I.; Zobov, Nikolai F.

doi:10.1093/mnras/stw3125

Cited by 71 publications

(54 citation statements)

References 70 publications

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“…Each of the figures and species are considered in turn below. [68] and HDO from the VTT line list [93]. All cross sections are for 100% abundance.…”

Section: Resultsmentioning

confidence: 99%

The ExoMol Atlas of Molecular Opacities

Tennyson

Yurchenko

2018

Atoms

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Abstract:The ExoMol project is dedicated to providing molecular line lists for exoplanet and other hot atmospheres. The ExoMol procedure uses a mixture of ab initio calculations and available laboratory data. The actual line lists are generated using variational nuclear motion calculations. These line lists form the input for opacity models for cool stars and brown dwarfs as well as for radiative transport models involving exoplanets. This paper is a collection of molecular opacities for 52 molecules (130 isotopologues) at two reference temperatures, 300 K and 2000 K, using line lists from the ExoMol database. So far, ExoMol line lists have been generated for about 30 key molecular species. Other line lists are taken from external sources or from our work predating the ExoMol project. An overview of the line lists generated by ExoMol thus far is presented and used to evaluate further molecular data needs. Other line lists are also considered. The requirement for completeness within a line list is emphasized and needs for further line lists discussed.

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“…Each of the figures and species are considered in turn below. [68] and HDO from the VTT line list [93]. All cross sections are for 100% abundance.…”

Section: Resultsmentioning

confidence: 99%

The ExoMol Atlas of Molecular Opacities

Tennyson

Yurchenko

2018

Atoms

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“…For H 2 18 O we supplemented the MARVEL data with new pseudo-experimental levels taken from Polyansky et al [53].…”

Section: Marvelizationmentioning

confidence: 99%

Calculated line lists for H216O and H218O with extensive comparisons to theoretical and experimental sources including the HITRAN2016 database

Conway

Gordon

Kyuberis

et al. 2020

Journal of Quantitative Spectroscopy and Radiative Transfer

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New line lists are presented for the two most abundant water isotopologues; H 2 16 O and H 2 18 O. The H 2 16 O line list extends to 25710 cm −1 with intensity stabilities provided via ratios of calculated intensities obtained from two different semi-empirical potential energy surfaces. The line list for H 2 18 O extends to 20000 cm −1 . The minimum intensity considered for all is 10 −30 cm molecule −1 at 296 K, assuming 100% abundance for each isotopologue. Fluctuation of calculated intensities caused by changes in the underlying potential energy are found to be significant, particularly for weak transitions. Direct comparisons are made against eighteen different sources of line intensities, both experimental and theoretical, many of which are used within the HITRAN2016 database. With some exceptions, there is excellent agreement between our line lists and the experimental intensities in HITRAN2016. In the infrared region, many H 2 16 O bands which exhibit intensity differences of 5-10% between to the most recent 'POKAZATEL' line list (Polyansky et al., [Mon. Not. Roy. Astron. Soc. 480, 2597] and observation, are now generally predicted to within 1%. For H 2 18 O, there are systematic differences in the strongest intensities calculated in this work versus those obtained from semi-empirical calculations. In the visible, computed cross sections show smaller residuals between our work and both HITRAN2016 and HITEMP2010 than POKAZATEL. While our line list accurately reproduces HITEMP2010 cross sections in the observed region, residuals produced from this comparison do however highlight the need to update line positions in the visible spectrum of HITEMP2010. These line lists will be used to update many transition intensities and line positions in the HITRAN2016 database.

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“…DVR3D [119] was used to produce line lists for several key triatomics, including H 2 S, SO 2 , H 2 O, CO 2 , HCN [126,56,127,128,129,130,131,132]. DVR3D is capable of treating ro-vibrational states up to dissociation and above [133].…”

Section: Our Computational Tools Include the Variational Nuclear-motimentioning

confidence: 99%

Laboratory spectra of hot molecules: Data needs for hot super-Earth exoplanets

Tennyson

Yurchenko

2017

Molecular Astrophysics

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The majority of stars are now thought to support exoplanets. Many of those exoplanets discovered thus far are categorized as rocky objects with an atmosphere. Most of these objects are however hot due to their short orbital period. Models suggest that water is the dominant species in their atmospheres. The hot temperatures are expected to turn these atmospheres into a (high pressure) steam bath containing remains of melted rock. The spectroscopy of these hot rocky objects will be very different from that of cooler objects or hot gas giants. Molecules suggested to be important for the spectroscopy of these objects are reviewed together with the current status of the corresponding spectroscopic data. Perspectives of building a comprehensive database of linelist/cross sections applicable for atmospheric models of rocky super-Earths as part of the ExoMol project are discussed.The quantum-mechanical approaches used in linelist productions and their challenges are summarized. ), key hot exoplanets with masses and radii in the rocky-planet range includeCoRoT-7b, Kepler-10b, Kepler-78b, Kepler-97b, Kepler-99b, Kepler-102b, Kepler-93b being slightly cooler than 1673 K [21,22,30,31,32,33,34,35,36] Most of the rocky exoplanets that have so far been studied are characterized by the high temperature of their atmospheres, e.g., about 1500 K in Kepler-36b and Kepler-93b, 2474 ± 71 K in CoRoT-7b [37], 2360 ± 300 K in 55 Cnc

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ExoMol molecular line lists XIX: high-accuracy computed hot line lists for H₂¹⁸O and H₂¹⁷O

Cited by 71 publications

References 70 publications

The ExoMol Atlas of Molecular Opacities

The ExoMol Atlas of Molecular Opacities

Calculated line lists for H216O and H218O with extensive comparisons to theoretical and experimental sources including the HITRAN2016 database

Laboratory spectra of hot molecules: Data needs for hot super-Earth exoplanets

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