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Features of the Interaction of Hydroxyl and Methyl Tops in the Ethanol Molecule: 2D-Calculation of the Torsion Energy Levels

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Journal of Applied Spectroscopy Aims and scope

Geometric parameters and vibrational spectra of the trans- and gauche-conformers of the ethanol molecule were calculated using the B3LYP/cc-pVQZ and B3LYP/acc-pVQZ approximations. 2D potential energy surfaces for internal rotation of the hydroxyl and methyl tops were built. Kinetic parameters associated with torsion coordinates were calculated using Wilson’s s vectors at the same 2D grid nodes at which the potential energy values were found. Features of the kinematic and force interaction of the two tops were analyzed. Energies of torsion levels and frequencies of torsional vibrations of CH 3 and OH groups were calculated. Good agreement between the calculated (199.8 cm −1 ) and experimental (202.6 cm −1 ) values for the fundamental frequency of OH torsional vibrations was achieved. Essential differences in the corresponding values for the fundamental torsional vibrations of CH 3 groups were analyzed.

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Authors and Affiliations

  1. Belarusian State University, 4 Nezavisimost′ Ave., Minsk, 220030, Belarus

    G. A. Pitsevich & A. E. Malevich

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  1. G. A. Pitsevich
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  2. A. E. Malevich
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Correspondence to G. A. Pitsevich.

Additional information

Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 82, No. 4, pp. 505–518, July–August, 2015.

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Pitsevich, G.A., Malevich, A.E. Features of the Interaction of Hydroxyl and Methyl Tops in the Ethanol Molecule: 2D-Calculation of the Torsion Energy Levels. J Appl Spectrosc 82, 540–553 (2015). https://doi.org/10.1007/s10812-015-0143-7

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  • DOI: https://doi.org/10.1007/s10812-015-0143-7

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