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.
Highlights
A new line list for H216 O is presented
Water was the first molecule to be observed in exoplanetary atmospheres (Tinetti et al 2007) and it is known to be a common constituent of hot Jupiters (Beaulieu et al 2010; Iyer et al 2016) and other exoplanets
Our ability to calculate an accurate and complete water line list is based on the five following factors: (i) the availability of a spectroscopically accurate ab initio potential energy surfaces (PESs) describing energies up to the lowest dissociation pathway (Polyansky et al 2013; Császár et al 2010); (ii) the ability to fit this ab initio
Summary
Our ability to calculate an accurate and complete water line list is based on the five following factors: (i) the availability of a spectroscopically accurate ab initio potential energy surfaces (PESs) describing energies up to the lowest dissociation pathway (Polyansky et al 2013; Császár et al 2010); (ii) the ability to fit this ab initio. PES to empirical energy levels, which significantly improves the accuracy of computed line positions; (iii) an efficient program suite, DVR3D (Tennyson et al 2004; Tennyson & Yurchenko 2017), which allows us to compute accurate energies, wavefunctions, dipole moment integrals and intensities of transitions up to dissociation; (iv) the availability of spectroscopic data covering the conventional infrared and optical regions below 26 000 cm−1 (Tolchenov et al 2005; Polyansky et al 1998, 1997; Schermaul et al 2002).
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