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- W2029206093 abstract "The Coulombic contribution to the internal rotational barrier in ethane was calculated using classical electrostatics, assuming that the charge on hydrogen is 0.11 electron unit, a value obtained by Lipscomb and Pitzer by Hartree–Fock population analysis. The resulting electrostatic contribution to the barrier, in accordance with the virial theorem, equal to one-half of the difference between the potential energies of the staggered and eclipsed forms, was found to be 1.63 ± 0.28 (2σ) kcal/mole, as compared with experimental estimates 2.11 ± 0.56, 2.85 ± 0.15, 3.03 ± 0.30, from which a large part of the internal rotational barrier in ethane appears to be due to H–H Coulombic repulsion." @default.
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- W2029206093 date "2009-06-18" @default.
- W2029206093 modified "2023-09-25" @default.
- W2029206093 title "Electrostatic contribution to the internal rotational barrier in ethane" @default.
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- W2029206093 doi "https://doi.org/10.1002/qua.560010623" @default.
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