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Vol. 28, issue 01, article # 3

Voronin B. A., Yurchenko S. N., Voronina S. S., Kozodoev A. V., Tennyson J. Effective potential energy surface of HD16O for calculation of highly excited states of nν3 and ν1 + nν3  types. // Optika Atmosfery i Okeana. 2015. V. 28. No. 01. P. 28-32 [in Russian].
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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 и 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.

Keywords:

potential energy surface, HD16O, VTT

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