Abstract

Iodine heptafluoride, the most studied prototype of a heptacoordinated molecule, had presented many mysteries concerning is spectrospic and structural properties. It is shown by ab initio calculations and a reexamination of the vibration spectra and that normal coordinate analysis that most of the previously implied abnormalities were due to incorrect assignments. All the available structural data for IF 7 are consistent with a highly fluxional, dynamically distorted pentagonal-bipyramidal molecule tying fish symmetry in the ground state

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