Electronic Correlations and Electron-Molecular Vibration Coupling in Pentamerized Charge Transfer Crystals
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A cluster approach is used for a theoretical description of the optical properties of pentamerized low-dimensional molecular crystals. Electronic correlations are taken into account explicitly in the Hubbard model for 1, 2, 3, 4 and 5 electrons in a linear pentamer, as well as coupling of electrons to the totally symmetric intramolecular vibrations. Calculated absorbance is compared to the measured one in pentamerized salt of TCNQ and TTF molecules.
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