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

Abstract

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.