Abstract
In a recent study of FNO 2, it was found that the second-order Møller—Plesset (MP2) level of theory significantly overestimated the NF bond length, the geometrical parameter most sensitive to the effects of basis set and electron correlation. We obtain more accurate structures using Pople split-valence rather than Dunning—Huzinaga basis sets, a result explained by the compactness of the Pople basis sets. However, the use of Pople basis sets does not overcome the deficiencies of the MP2 method for determining the structure and force field of FNO 2.
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