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arxiv: 1902.02281 · v1 · pith:FRW5FGFHnew · submitted 2019-02-06 · 🌌 astro-ph.EP · physics.chem-ph

A variationally computed room temperature line list for AsH₃

classification 🌌 astro-ph.EP physics.chem-ph
keywords computedenergyintensitieslineabsorptioncalculatedcalculationsdisplay
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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$^{-1}$.

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