Polyansky, OL; Kyuberis, AA; Lodi, L; Tennyson, J; Yurchenko, SN; Ovsyannikov, RI; Zobov, NF; (2017) ExoMol molecular line lists XIX: high-accuracy computed hot line lists for H218O and H217O. Monthly Notices of the Royal astronomical Society , 466 (2) pp. 1363-1371. 10.1093/mnras/stw3125.

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Abstract

Hot line lists for two isotopologues of water, H218O and H217O, are presented. The calculations employ newly constructed potential energy surfaces (PES), which take advantage of a novel method for using the large set of experimental energy levels for H216O to give high-quality predictions for H218O and H217O. This procedure greatly extends the energy range for which a PES can be accurately determined, allowing an accurate prediction of higher lying energy levels than are currently known from direct laboratory measurements. This PES is combined with a high-accuracy, ab initio dipole moment surface of water in the computation of all energy levels, transition frequencies and associated Einstein A coefficients for states with rotational excitation up to J = 50 and energies up to 30 000 cm−1. The resulting HotWat78 line lists complement the well-used BT2 H216O line list. Full line lists are made available online as Supporting Information and at www.exomol.com.

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