ExoMol molecular line lists XIX: high accuracy computed hot line lists for H₂¹⁸O and H₂¹⁷O

الأصل · EN

Hot line lists for two isotopologues of water, and, 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 to give high quality predictions for and. This procedure greatly extends the energy range for which a PES can be accurately determined, allowing 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. The resulting HotWat78 line lists complement the well-used BT2 line list (Barber et.al, 2006, MNRAS, 368, 1087). Full line lists are made available in the electronic form as supplementary data to this article and at www.exomol.com.