Lattice vibrations of solid α-F2

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Abstract
We have carried out lattice dynamical calculations at k = 0 for solid α-F2 using atom-atom potentials both with and without the EQQ interaction. Reasonable agreement of the calculated external vibration frequencies with observed Raman and far infrared spectra is obtained for the C2/m structure. On the basis of our calculations, an assignment of each Raman and far infrared band is made which is consistent with the observed Raman intensities. However, a unique assignment is not made for the intramolecular Raman bands. The intermolecular forces operative in α-F2 are discussed, and it is concluded that it would be of great interest to have detailed MO calculations for F2 dimers, especially for configurations that arise in the solid, so that a more fundamental intermolecular force model can be constructed.