Effective potential energy surface of HD16O for calculation of highly excited states of nν3 and ν1 + nν3 types
B.A. Voronin1, S.N. Yurchenko2, S.S. Voronina1, A.V. Kozodoev1, J. Tennyson2
1V.E. Zuev Institute of Atmospheric Optics of Siberian Branch of the Russian Academy of Science, 1, Academician Zuev square, Tomsk, 634021, Russia
2University College London, London WC1E 6BT, UK
Keywords: potential energy surface, HD16O, VTT
Subsection: SPECTROSCOPY OF AMBIENT MEDIUM
Abstract
A new spectroscopically determined potential energy surface (PES) for HD16O is presented. This surface is constructed by adjusting the high accuracy PES by fitting to nν3 and ν1 + nν3 energy levels. This refinement used experimentally derived term values up to 25 600 cm–1 and with J ≤ 8: a data set of 740 energy levels once some levels with ambiguous assignment is excluded. To improve the extrapolation properties of the empirical PES, the restraint that the resulting PESs remain close to the ab initio surface was imposed.
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