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            <title xml:lang="en">Elucidation of the Ro-Vibrational Band Structures in the Silicon Tetrafluoride Spectra from Accurate Ab Initio Calculations</title>
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                <title xml:lang="en">Elucidation of the Ro-Vibrational Band Structures in the Silicon Tetrafluoride Spectra from Accurate Ab Initio Calculations</title>
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                <term xml:lang="en">ab initio calculations</term>
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              <p>We report the construction of comprehensive line lists for the three stable isotopologues of silicon tetrafluoride (&lt;sup&gt;28&lt;/sup&gt;SiF4, &lt;sup&gt;29&lt;/sup&gt;SiF4, and &lt;sup&gt;30&lt;/sup&gt;SiF4) using a new effective Hamiltonian and dipole moment model built from accurate ab initio potential energy and dipole moment surfaces developed in this work. The vibrational energy levels were grouped into a series of polyads up to P&lt;sub&gt;max&lt;/sub&gt; = 19, while the ro-vibrational energy levels were computed up to J&lt;sub&gt;max&lt;/sub&gt; = 99. Each line list covers the spectral range 0–2500 cm&lt;sup&gt;-1&lt;/sup&gt; and contains almost 500 million transitions at T = 296 K, with each being generated from 685 vibrational states and sub-states. Most of the cold and hot band transitions computed in this work were not available in the literature beforehand. The absorption cross-sections computed from the produced line lists were successfully validated by direct comparison with the experimental data measured by Pacific Northwest National Laboratory at room temperature. Most of the ro-vibrational band structures observed in the experimental spectra can now be elucidated using the line lists proposed in this work.</p>
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