Line lists for H2 18O and H2 17O based on empirical line positions and ab initio intensities

Abstract: New line lists for isotopically substituted water are presented. Most line positions were calculated from experimentally determined energy levels, while all line intensities were computed using an ab initio dipole moment surface. Transitions for which experimental energy levels are unavailable use calculated line positions. These line lists cover the range 0.05–20000cm−1 and are significantly more complete and potentially more accurate than the line lists available via standard databases. All lines with intensities (scaled by isotopologue abundance) greater than 10−29 cm/molecule at 296K are included, augmented by weaker lines originating from pure rotational transitions. The final line lists contain 39918 lines for H2 18O and 27546 for H2 17O and are presented in standard HITRAN format. The number of experimentally determined H2 18O and H2 17O line positions is, respectively, 32970 (83% of the total) and 17073 (62%) and in both cases the average estimated uncertainty is 2×10−4 cm−1. The number of ab initio line intensities with an estimated uncertainty of 1% is 16621 (42%) for H2 18O and 13159 (48%) for H2 17O. [Copyright &y& Elsevier]