The influence of vibrations on molecular structure determinations from N.M.R. in liquid crystals

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Abstract
It is shown that to a practical approximation the expectation value of any function of internal molecular coordinates may be expressed in terms of effective structural parameters plus a contribution from the harmonic force field. The method is applied to structural analysis by N.M.R. in liquid crystal solvents. It has been suggested previously that discrepancies in the interpretation of such data are due to neglect of the vibrational motions. No evidence is found for this in the particular case of the methyl fluoride molecule.