A Variationally Computed IR Line List for the Methyl Radical CH${}_3$

Abstract

We present the first variational calculation of a hot temperature ab initio line list for the CH${}_3$ radical. It is based on a high level ab initio potential energy surface and dipole moment surface of CH${}_3$ in the ground electronic state. The ro-vibrational energy levels and Einstein $A$ coefficients were calculated using the general-molecule variational approach implemented in the computer program TROVE. Vibrational energies and vibrational intensities are found to be in very good agreement with the available experimental data. The line list comprises 9,127,123 ro-vibrational states ($J\le 40$) and 2,058,655,166 transitions covering the wavenumber range up to 10000 cm${}^{-1}$ and should be suitable for temperatures up to $T=1500$ K.

References in corpus (13)

• The ExoMol database: molecular line lists for exoplanet and other hot atmospheres
• ExoMol: molecular line lists for exoplanet and other atmospheres
• ExoMol line lists IV: The rotation-vibration spectrum of methane up to 1500 K
• ExoCross: a general program for generating spectra from molecular line lists
• ExoMol line lists VII: The rotation-vibration spectrum of phosphine up to 1500 K
• ExoMol molecular line lists - XXVII: spectra of C2H4
• ExoMol line lists VIII: A variationally computed line list for hot formaldehyde
• Detection of interstellar CH_3
• Symmetry adapted ro-vibrational basis functions for variational nuclear motion calculations: TROVE approach
• Accurate \textit{ab initio} vibrational energies of methyl chloride
• ExoMol line lists -- XXII. The rotation-vibration spectrum of silane up to 1200 K
• ExoMol molecular line lists - XVII The rotation-vibration spectrum of hot SO${}_3$
• ExoMol line lists XV: A new hot line list for hydrogen peroxide

Cited by in corpus (14)

• Photochemically-produced SO${}_2$ in the atmosphere of WASP-39b
• 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
• Volatile-to-sulfur Ratios Can Recover a Gas Giant's Accretion History
• Low-Temperature Gas Opacities with AESOPUS 2.0
• Data availability and requirements relevant for the Ariel space mission and other exoplanet atmosphere applications
• Observability of silicates in volatile atmospheres of super-Earths and sub-Neptunes
• Saturn's Atmosphere in Northern Summer Revealed by JWST/MIRI
• The NewEra model grid
• Competing chemical signatures in the atmosphere of TOI-270 d: Inference of sulfur and carbon chemistry
• Characterising the Atmosphere of 55 Cancri e: 1D Forward Model Grid for Current and Future JWST Observations
• Knobs and dials of retrieving JWST transmission spectra. II. Impacts of pipeline-level differences on retrieval posteriors
• Abundant hydrocarbons in a buried galactic nucleus with signs of carbonaceous grain and polycyclic aromatic hydrocarbon processing
• Exploring Synergies between Twinkle and Ariel: a Pilot Study