High Temperature Linelists Of Three Major Water Isotopologues

High-temperature water linelists for three water isotopologues - H₂¹⁶O, H₂¹⁷O and H₂¹⁸O are calculated using the newly developed potential energy surfaces (PESs) and the high-quality dipole moment surface (DMS)¹. For H₂¹⁶O, a PES accurate up to 40 000 cm⁻¹ was developed and the energy levels cutoff up to 40 000 cm⁻¹ was used. The lines for all the levels up to J =72 are computed. The accuracy of the PES is an order of magnitude better than the one used for the BT2 linelist². For the two minor isotopologues, less extensive linelists are calculated, which coincide in highest J ≤ 50 and energy levels up to 30 000 cm⁻¹, with the parameters used for the BT2 linelist. A newly-developed method for calculating the PES of isotopologues is used which gives the same level of accuracy for H₂¹⁷O and H₂¹⁸O as obtained for known levels of H₂¹⁶O even when these levels are yet unknown experimentally for the minor isotopologue.