Abstract
Theoretical internal rotation potential energy (IRPE) curves for glyoxal were obtained by complete optimization of its geometrical parameters at the RHF/6-31G, RHF/6-31G., RHF/6-31G.., and MP2/6-31G. levels (14 to 16 points along each curve). The corresponding IRPE functions, 2V=Σ 6 n=1 (1-cos nO)), where O is the torsional angle, were calculated for each set of points and refined using experimental torsional transition frequencies in the trans and cis wells. This work corroborates the previous assignments of the torsional 0-11, 0-12, 0-13, and 0-14 transitions in the experimental spectrum of the trans well
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