Electronic structure of highly conducting polymers
The structural parameters of five different polyacetylene chains were fully optimized at the Hartree-Fock level and the cis-trans isomerisation energy was calculated by taking into account interchain interactions in the 3D crystal including dispersion
The structural parameters of five different polyacetylene chains were fully optimized at the Hartree-Fock level and the cis-trans isomerisation energy was calculated by taking into account interchain interactions in the 3D crystal including dispersion
Several one-particle properties are discussed both for symmetry adapted and symmetry breaking solutions and the effect of electronic correlation on those quantities is demonstrated
The effect of n-type doping with Li and Na was investigated in both cis- and trans polymers
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