Abstract
A comparative analysis of various approximations used to solve the problem on the torsional motion of the CF3 group in the trifluoroacetaldehyde molecule is presented. It is considered how the estimates of torsional transition frequencies are affected by the choice of a basis set for an ab initio calculation, by the method of inclusion of electron correlation, by the geometrical model of the molecule, and by the method of determination of nuclear energy levels. The results are also considered for the related acetaldehyde molecule. The Appendix briefly defines the structure of the energy levels of torsional symmetric top vibrations.
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Additional information
M. V. Lomonosov Moscow State University. Translated fromZhurnal Strukturnoi Khimii, Vol. 39, No. 3, pp. 514–521, May–June, 1998.
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Bataev, V.A., Pupyshev, V.I. & Godunov, I.A. Ab initio study of torsional vibrations of the fluoral molecule in the ground state. J Struct Chem 39, 419–425 (1998). https://doi.org/10.1007/BF02873652
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DOI: https://doi.org/10.1007/BF02873652