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We evaluated 3D interactions in highly Na-doped polyacetylene, (CH) x , reasonably based on the structure reported in an X ray experiment. Interchain transfers (ICTs) via dopants estimated quantum chemically are found to reach up to 0.93 eV and spread over five sites on each adjacent chain at doping concentration, 11.1%. Screened Coulomb interactions are evaluated as Thomas-Fermi potential...
Electron correlations of the ions of m-phenylenebis(phenylcarbene) and m-phenylenebis(methylene) are studied with a exact diagonalization and res-HF methods. The low lying excitation spectra in these molecules are explained by the double exchange model.
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