Abstract

A new spectroscopically determined potential energy surface (PES) for HD16O is presented, and rotational-vibrational transitions are calculated using it for low rotational quantum numbers J ≤ 4. This surface is constructed by adjusting a high-accuracy PES by fitting to experimental energy levels of nν3 and ν1 + nν3 types. Seven hundred and forty rotational levels with energies up to 25600 cm−1 and J ≤ 8 were used for the refinement. To improve the extrapolation properties of the empirical PES, the fitting was applied to experimental and ab initio energy levels.

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