English

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

Earth and Planetary Astrophysics 2018-08-21 v1 Solar and Stellar Astrophysics Chemical Physics

Abstract

A new line list for H2_216^{16}O is presented. This line list, which is called POKAZATEL, includes transitions between rotation-vibrational energy levels up to 41000 cm1^{-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 cm1^{-1} and for rotational excitations up to J=5J=5. The final line list comprises all energy levels up to 41000 cm1^{-1} and rotational angular momentum JJ 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.

Keywords

Cite

@article{arxiv.1807.04529,
  title  = {ExoMol molecular line lists XXX: a complete high-accuracy line list for water},
  author = {Oleg L. Polyansky and Aleksandra A. Kyuberis and Nikolai F. Zobov and Jonathan Tennyson and Sergei N. Yurchenko and Lorenzo Lodi},
  journal= {arXiv preprint arXiv:1807.04529},
  year   = {2018}
}