Abstract
The charge excitation gap for polyacetylene (CH)x was calculated using the Lanczos algorithm applied to small chains. The actual value of 4.5+or-0.4 eV for this gap was obtained using the extended Hubbard model with the parameter fixed from ab initio calculations (reported elsewhere). For the second set of model Hamiltonian parameters recommended by many experimentalists (those measuring optical gaps or on-site spin densities in polyactylene) the corresponding value for the charge transfer gap is 1.6+or-0.8 eV, which is reasonably close to what is considered the experimental value. The authors results confirm the earlier finding that the electron correlations favour dimerization in polyacetylene.
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