Abstract
Abstract The charge-transfer interaction is investigated theoretically for linear chain systems in molecular crystals. The charge-transfer excitation energy is shown to diverge in crystals by the usual configuration interaction method considering only one-molecule excitation. In order to overcome this difficulty, the second quantized Hamiltonian is solved with the Bose approximation for the charge-transfer exciton. Consequently, reasonable results are obtained for the stabilization of the ground state due to the contribution of many virtual excitons, for the electric dipole moment of the ground state, and for the transition moment of a charge-transfer excitation. The results correspond well to those by Mulliken’s theory for an electron donor-acceptor pair. The second quantization model is also applied in the extended form to crystals of charge-transfer complexes and ionic radicals of complex stoichiometry. The lower excited states in these crystals are understood as the coupled ones of the one-site and two-site charge-transfer configurations.
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