Ab initio studies on infinite linear hydrogen fluoride chains

Ab initio crystal orbital calculations on linear infinite chains of hydrogen fluoride and MO calculations on HF and the linear dimer have been performed. Equilibrium geometries, force constants, band structures, densities of states and longitudinal phonon dispersions are presented, and compared with the available data. In agreement with experiment the most common features of hydrogen bonding, elongation of HX bond length (ΔR_HX and decrease in HF stretching force constants, are much more pronounced in the solid state than in the isolated dimer.