Article ID Journal Published Year Pages File Type
5415722 Journal of Molecular Spectroscopy 2008 12 Pages PDF
Abstract
The rovibrational assignment of the 1179 lines attributed to the HDO isotopologue was based on the results of the variational calculations of Schwenke and Partridge as well as the recent calculations based on a new HDO potential energy surface refined from the fitting to the available experimental data. The overall agreement between these new calculations and the observed spectrum is very good, the rms deviation of the differences between the calculated and observed energy values being 0.05 cm−1. A set of 304 new experimental HDO energy levels was obtained. In particular, band origins for the (1 2 2), (2 0 2), and (3 1 1) vibrational states, at 12 568.190, 12 644.652, and 12 919.938 cm−1, respectively, and their rotational sublevels are derived for the first time. A detailed HDO database of 1337 transitions was constructed and is provided as Supplementary Material.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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