NON-NEAREST-NEIGHBOR HOPPING IN POLYACETYLENE

In this paper, the extended Wannier function suitable for instable lattice is constructed, by employing a linear combination of hydrogenlike-atom wave functions, and used to calculate the non-nearest-neighbor hopping and energy-band structure of trans-polyacetylene. Studies show that the non-nearest-neighbor terms have a considerable influence on the band structure. The computed results agree very well with the experimental results.