Lattice vibrations of solid α-F₂

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.

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Notes on contributors

K. Kobashi

Alexander von Humbolt fellow.