ExoMol line lists -- XL. Ro-vibrational molecular line list for the hydronium ion (H${}_3$O${}^{+}$)

Abstract

A new line list for hydronium (H${}_3$${}^{16}$O${}^{+}$) is computed. The line list is based on a new ab initio dipole moment surface (CCSD(T)/aug-cc-pVQZ) and a new empirical potential energy surface (PES). The empirical PES of H${}_3$O${}^{+}$ was obtained by refining an ab initio surface through a global fit to the experimentally determined ro-vibrational energies collected from the literature covering the ground, ${\nu }_1^{\pm }$, ${\nu }_2^{\pm }$, $2{\nu }_2^{\pm }$, ${\nu }_3^{\pm }$ and ${\nu }_4^{\pm }$ vibrational states. The line list covers the wavenumber range up to 10 000 cm${}^{-1}$ (wavelengths $>1\mu$m) and should be complete for temperatures up to $T=1500$ K. This is the first comprehensive line list for H${}_3$O${}^{+}$ with extensive wavenumber coverage and accurate transitional probabilities. Prospects of detection of hydronium in spectra of solar system giant planets as well as exoplanets are discussed. The eXeL line list is publicly available from the ExoMol and CDS databases.

References in corpus (13)

• Herschel Survey of Galactic OH+, H2O+, and H3O+: Probing the Molecular Hydrogen Fraction and Cosmic-Ray Ionization Rate
• ExoMol molecular line lists XXXV: a rotation-vibration line list for hot ammonia
• ExoMol line lists -- XXXIX. Ro-vibrational molecular line list for CO${}_2$
• Symmetry adapted ro-vibrational basis functions for variational nuclear motion calculations: TROVE approach
• A pole to pole pressure temperature map of Saturn's thermosphere from Cassini Grand Finale data
• Molecular ions in the O-rich evolved star OH231.8+4.2: HCO${}^{+}$,H${}^{13}$CO${}^{+}$ and first detection of SO${}^{+}$, N${}_2$H${}^{+}$, and H${}_3$O${}^{+}$
• Empirical Line Lists in the ExoMol Database
• Sensitivity of the H3O+ inversion-rotational spectrum to changes in m_e/m_p
• Ions in the Thermosphere of Exoplanets: Observable Constraints Revealed by Innovative Laboratory Experiments
• Lightning and charge processes in brown dwarf and exoplanet atmospheres
• Characterization of M-stars in the LMC in the JWST era
• A computed line list for the H2D+ molecular ion
• Radiative cooling of H3O+ and its deuterated isotopologues

Cited by in corpus (11)

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• Low-Temperature Gas Opacities with AESOPUS 2.0
• Data availability and requirements relevant for the Ariel space mission and other exoplanet atmosphere applications
• The NewEra model grid
• Exact tunneling splittings from symmetrized path integrals
• Characterising the Atmosphere of 55 Cancri e: 1D Forward Model Grid for Current and Future JWST Observations
• ExoMolHR: A Relational Database of Empirical High-Resolution Molecular Spectra
• Rotational excitation of H${}_3$O${}^{+}$ cations by para-H${}_2$: improved collisional data at low temperatures
• Near-infrared high resolution overtone spectroscopy of the hydronium ion H${}_3$O${}^{+}$: the $2{\nu }_3^{2+}$ and $2{\nu }_3^{2-}$ bands