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.

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Cited by in corpus (12)

• The 2020 release of the ExoMol database: molecular line lists for exoplanet and other hot atmospheres
• The ExoMolOP Database: Cross-sections and k-tables for Molecules of Interest in High-Temperature Exoplanet Atmospheres
• An improved rovibrational linelist of formaldehyde, \spec{h212c16o}
• Less effective hydrodynamic escape of H${}_2$-H${}_2$O atmospheres on terrestrial planets orbiting pre-main sequence M dwarfs
• 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
• Characterising the Atmosphere of 55 Cancri e: 1D Forward Model Grid for Current and Future JWST Observations
• Exact tunneling splittings from symmetrized path integrals
• 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