| Abstract: | Ab initio Hartree–Fock crystal orbital quantum chemical calculations on various structural models of three-dimensional crystals of trans-polyacetylene and polythiophene were carried out. The results provide insight into the actual structure and symmetry of the crystalline polymers under study, which are not easily amenable to experimental determination. Both conducting polymers under study were calculated to form crystals with monoclinic unit cells. A possible molecular basis of the specific electronic properties of these polymers is discussed. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 68: 421–429, 1998 |
