A variationally computed room temperature line list for AsH${}_3$

Abstract

Calculations are reported on the rotation-vibration energy levels of the arsine molecule with associated transition intensities. A potential energy surface (PES) obtained from \textit{ab initio} electronic structure calculations is refined to experimental data, and the resulting energy levels display sub-wavenumber accuracy for all reliably known $J=0$ term values under 6500 cm${}^{-1}$. After a small empirical adjustment of the band centres, our calculated ($J=1-6$) rovibrational states reproduce 578 experimentally derived energies with a root-mean-square error of 0.122 cm${}^{-1}$. Absolute line intensities are computed using the refined PES and a new dipole moment surface (DMS) for transitions between states with energies up to 10~500 cm${}^{-1}$ and rotational quantum number $J=30$. The computed DMS reproduces experimental line intensities to within 10\% uncertainty for the ${\nu }_1$ and ${\nu }_3$ bands. Furthermore, our calculated absorption cross-sections display good agreement with the main absorption features recorded in Pacific Northwest National Laboratory (PNNL) for the complete range of $600-6500$ cm${}^{-1}$.

Eq. (16) was corrected comparing to the published version

References in corpus (11)

• The ExoMol database: molecular line lists for exoplanet and other hot atmospheres
• ExoMol: molecular line lists for exoplanet and other atmospheres
• A variationally computed line list for hot NH3
• ExoMol line lists VII: The rotation-vibration spectrum of phosphine up to 1500 K
• High accuracy CO${}_2$ line intensities determined from theory and experiment
• Symmetry adapted ro-vibrational basis functions for variational nuclear motion calculations: TROVE approach
• A Computed Room Temperature Line List for Phosphine
• Analysis of Trace Impurities in Semiconductor Gas via Cavity-Enhanced Direct Frequency Comb Spectroscopy
• Potential energy surface, dipole moment surface and the intensity calculations for the 10 micron, 5 micron, and 3 micron bands of ozone
• General variational approach to nuclear-quadrupole coupling in rovibrational spectra of polyatomic molecules
• Tunnelling splitting in the phosphine molecule

Cited by in corpus (6)

• 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
• Data availability and requirements relevant for the Ariel space mission and other exoplanet atmosphere applications
• Saturn's Atmosphere in Northern Summer Revealed by JWST/MIRI
• The NewEra model grid
• Use of the complete basis set limit for computing highly accurate ab initio dipole moments