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arxiv: 1807.04529 · v1 · pith:75BDQZC7new · submitted 2018-07-12 · 🌌 astro-ph.EP · astro-ph.SR· physics.chem-ph

ExoMol molecular line lists XXX: a complete high-accuracy line list for water

classification 🌌 astro-ph.EP astro-ph.SRphysics.chem-ph
keywords linelistenergylevelsexomolavailablecompleteexperimental
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A new line list for H$_2$$^{16}$O is presented. This line list, which is called POKAZATEL, includes transitions between rotation-vibrational energy levels up to 41000 cm$^{-1}$ in energy and is the most complete to date. The potential energy surface (PES) used for producing the line list was obtained by fitting a high-quality ab initio PES to experimental energy levels with energies of 41000 cm$^{-1}$ and for rotational excitations up to $J=5$. The final line list comprises all energy levels up to 41000 cm$^{-1}$ and rotational angular momentum $J$ up to 72. An accurate ab initio dipole moment surface (DMS) was used for the calculation of line intensities and reproduces high-precision experimental intensity data with an accuracy close to 1 %. The final line list uses empirical energy levels whenever they are available, to ensure that line positions are reproduced as accurately as possible. The POKAZATEL line list contains over 5 billion transitions and is available from the ExoMol website (www.exomol.com) and the CDS database.

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