Ab initio studies on polymers. I. The linear infinite polyyne

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Abstract
The linear infinite chain of carbon atoms (polyyne) is studied at the Hartree-Fock level with the aid of the crystal orbital method. Various ground-state properties such as equilibrium geometry, force constants, the electronic band structure, the density of states and phonon dispersion curves are evaluated. The influence on the computed ground-state properties of an improvement of the applied basis set and of an increase in the interaction radius is discussed extensively. The results demonstrate that a polyyne-type (-C identical to C-C identical to C-) structure is favoured over a cumulene-type (C=C=C=C=) structure.