The 2024 release of the ExoMol database: Molecular line lists for exoplanet and other hot atmospheres

Tennyson, Jonathan; Yurchenko, Sergei N.; Zhang, Jingxin; Bowesman, Charles A.; Brady, Ryan P.; Buldyreva, Jeanna; Chubb, Katy L.; Gamache, Robert R.; Gorman, Maire N.; Guest, Elizabeth R.; Hill, Christian; Kefala, Kyriaki; Lynas-Gray, A.E.; Mellor, Thomas M.; McKemmish, Laura K.; Mitev, Georgi B.; Mizus, Irina I.; Owens, Alec; Peng, Zhijian; Perri, Armando N.; Pezzella, Marco; Polyansky, Oleg L.; Qu, Qianwei; Semenov, Mikhail; Smola, Oleksiy; Solokov, Andrei; Somogyi, Wilfrid; Upadhyay, Apoorva; Wright, Samuel O.M.; Zobov, Nikolai F.

doi:10.1016/j.jqsrt.2024.109083

Journal of Quantitative Spectroscopy and Radiative Transfer

2024

DOI: 10.1016/j.jqsrt.2024.109083

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The 2024 release of the ExoMol database: Molecular line lists for exoplanet and other hot atmospheres

Jonathan Tennyson,

Sergei N. Yurchenko,

Jingxin Zhang

et al.

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Cited by 9 publications

References 539 publications

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LiDB: Database of atomic radiative lifetimes for plasma processes

Owens,

Chen,

Hill

et al. 2025

Journal of Quantitative Spectroscopy and Radiative Transfer

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LiDB: Database of atomic radiative lifetimes for plasma processes

Owens,

Chen,

Hill

et al. 2025

Journal of Quantitative Spectroscopy and Radiative Transfer

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First Ab Initio Line Lists for Triatomic Sulfur-Containing Molecules: S₂O and S₃

Egorov,

Rey

2024

J. Phys. Chem. A

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We present in this paper the first room temperature rovibrational line lists for the main isotopologues of disulfur monoxide (S 2 O) and thiozone (S 3 ) variationally computed from newly developed ab initio potential energy and dipole moment surfaces (PESs and DMSs). S 2 O and S 3 are supposed to be potential candidates for astronomical detection, especially in the Venusian atmosphere where sulfur chemistry plays a major role. Contrary to other stable sulfur-containing species like SO 2 or H 2 S, there is much less experimental data for the short-lived reactive S 2 O and S 3 molecules. Indeed, the infrared spectra of S 2 O and S 3 are quite complicated to analyze without consistent theoretical predictions because they contain both high J (∼100) and a lot of hot band transitions, even at T = 296 K. In this work, we have constructed PESs based on the single-reference coupled cluster approach [CCSD(T)] and including corrections due to the scalar relativistic effects, DBOC, and highly excited Slater determinants. The structure of the excited electronic states of S 3 was also discussed. The nuclear-motion Eckart−Watson Hamiltonian expressed in terms of normal-mode irreducible tensor operators was used to compute the energy levels. For line intensity calculation, ab initio DMSs were computed at the CCSD(T)/aug-cc-pV5Z level of the theory. Rotation-vibration patterns in the fundamental bands of S 2 O and S 3 have been simulated taking into account the recent Fourier-transform spectra of S 2 O recorded at the SOLEIL synchrotron. The present work aims at providing line intensities of S 2 O and S 3 that are missing in the literature as well as new spectroscopic support for atmospheric applications.

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The W2024 database of the water isotopologue $${{\rm{H}}}_{2}^{\,16}{\rm{O}}$$

Furtenbacher,

Tóbiás,

Tennyson

et al. 2024

Sci Data

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The rovibrational spectrum of the water molecule is the crown jewel of high-resolution molecular spectroscopy. While its significance in numerous scientific and engineering applications and the challenges behind its interpretation have been well known, the extensive experimental analysis performed for this molecule, from the microwave to the ultraviolet, is admirable. To determine empirical energy levels for , this study utilizes an improved version of the MARVEL (Measured Active Rotational-Vibrational Energy Levels) scheme, which now takes into account multiplet constraints and first-principles energy-level splittings. This analysis delivers 19027 empirical energy values, with individual uncertainties and confidence intervals, utilizing 309 290 transition wavenumbers collected from 189 (mostly experimental) data sources. Relying on these empirical, as well as some computed, energies and first-principles intensities, an extensive composite line list, named CW2024, has been assembled. The CW2024 dataset is compared to lines in the canonical HITRAN 2020 spectroscopic database, providing guidance for future experimental investigations.

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The 2024 release of the ExoMol database: Molecular line lists for exoplanet and other hot atmospheres

Cited by 9 publications

References 539 publications

LiDB: Database of atomic radiative lifetimes for plasma processes

LiDB: Database of atomic radiative lifetimes for plasma processes

First Ab Initio Line Lists for Triatomic Sulfur-Containing Molecules: S₂O and S₃

The W2024 database of the water isotopologue $${{\rm{H}}}_{2}^{\,16}{\rm{O}}$$

Contact Info

Product

Resources

About

The 2024 release of the ExoMol database: Molecular line lists for exoplanet and other hot atmospheres

Cited by 9 publications

References 539 publications

LiDB: Database of atomic radiative lifetimes for plasma processes

LiDB: Database of atomic radiative lifetimes for plasma processes

First Ab Initio Line Lists for Triatomic Sulfur-Containing Molecules: S2O and S3

The W2024 database of the water isotopologue $${{\rm{H}}}_{2}^{\,16}{\rm{O}}$$

Contact Info

Product

Resources

About

First Ab Initio Line Lists for Triatomic Sulfur-Containing Molecules: S₂O and S₃