Lodi, L; Tennyson, J; (2012) Line lists for (H2O)-O-18 and (H2O)-O-17 based on empirical line positions and ab initio intensities. Journal of Quantitative Spectroscopy and Radiative Transfer , 113 (11) 850 - 858. 10.1016/j.jqsrt.2012.02.023.

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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 0.05–20 000 cm−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 296 K are included, augmented by weaker lines originating from pure rotational transitions. The final line lists contain 39 918 lines for H218O and 27 546 for H217O and are presented in standard HITRAN format. The number of experimentally determined H218O and H217O line positions is, respectively, 32 970 (83% of the total) and 17 073 (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 16 621 (42%) for H218O and 13 159 (48%) for H217O.

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