First-principles examination of hydrogen bonds: Polymeric hydrogen fluoride

Results of first-principles calculations for a large number of geometries for a single, polymeric hydrogen fluoride chain are presented. For the F-F-F bond angle kept fixed at 180^∘{} two minima show up, whereas for 120^∘{} only one minimum is found. A global minimum with bond lengths and angles close to the experimental values is found. The results are compared with those on a single HF monomer.