2017MNRAS.466.1363P

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.