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Potential functions of internal rotation and electric parameters of atoms of ethane molecules and its halogenated derivatives

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Abstract

Based on the previously suggested approximate quantum mechanical description of potential functions of internal rotation and the calculation method, the regions of values of atomic charges and moments of ethane molecules and its halogenated derivatives have been found. They describe simultaneously experimental potential functions of internal rotation and dipole moments of molecules with an accuracy comparable to the experimental one. Potentials of internal rotation for some unstudied molecules of the series of halogenated derivatives of ethane have been predicted.

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Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 7, pp. 1261–1268, July, 1995.

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Sverchinskaya, S.B., Godunov, I.A., Tatevskii, V.M. et al. Potential functions of internal rotation and electric parameters of atoms of ethane molecules and its halogenated derivatives. Russ Chem Bull 44, 1215–1222 (1995). https://doi.org/10.1007/BF00700891

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Key words

  • approximate quantum mechanical description
  • potential functions of internal rotation
  • dipole moments
  • ethane and its halogenated derivatives