EFFECT OF VIBRATION ON BARRIERS TO INTERNAL ROTATION IN THE HARTREE-FOCK APPROXIMATION: ETHANE

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1974

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Ohio State University

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A Hartree-Fock calculation of the effect of vibrations on the barrier to internal rotation in ethane is reported. The effect of several individual vibrational modes is found to be quite large, although the sum of all vibrational effects is comparatively small. We report values for the contributions of structural relaxation and averaging over zero-point vibrations for each vibrational symmetry coordinate. Preliminary results show a total relaxation effect of - 120 cal. and a vibrational averaging contribution of + 250 cal.

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Author Institution: Department of Chemistry, Vanderbilt University; Department of Chemistry, University of California

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