High Temperature Linelists Of Three Major Water Isotopologues

O. L. Polyansky, A. A. Kyuberis, N. F. Zobov, J. Tennyson, L. Lodi
2014 Zenodo  
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
more » ... otopologues, 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.
doi:10.5281/zenodo.11149 fatcat:suuvqyizwfehxdk6uvksu3z6ha