✍ Scribed by Gloria I. Cárdenas-Jirón; Alejandro Toro-Labbé
No coin nor oath required. For personal study only.
We present a comparative analysis of the internal rotation energy curves of nitrosyl hypertluorite (FO-NO). Two model potentials, derived from a Fourier series expansion, have been used to rationalize the transecis isomerization process for different theoretical methods going from traditional molecular orbitai calculations to density functional theory. It is shown that Hartree-Fock (HF) and post Hartree-Fock (pHF) calculations, using a sufficiently large basis set, lead to results that are qualitatively similar. However, local density functional (LDF) calculations produce results that are not compatible. The resulting barrier heights vary from 2.36 (LDF) to 12.76 kcal/mol (MP4SDTQ/6-31G*) passing through a value of 8.33 kcal/mol from a HF/6-3 1 G calculation. It is concluded that the LDF results, within the approximations used in that calculation, appear to be anomalous when compared to the HF and pHF results.
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