Abstract
A detailed analysis of the lower-lying excited states of crystalline donor( D)-acceptor( A) complexes is made with the aid of the exciton theory. A new method to construct SCF intermolecular orbitalS (IMO) is proposed in order to overcome the difficulty that the theoretical excitation energy to a CT exciton configurational state diverges with the increase of crystal size, in the usual configuration interaction method with a one-site excitation model. Such SCF IMOs are obtained for a three-molecule system ( DAD or ADA) called Triad, interactions between a ground state and a CT exciton configuration being reflected in the shapes of the IMOs. The theory is applied to the calculation of the excited states and the exciton states of the naphthalene-TCNE complex crystal. The electronic structure of the two-molecule system DA (called Pair) is also calculated. Both types of calculation, one with the Pair model and the other with the Triad-exciton model, are found to give the transition energies and intensities and also the polarization ratios which well compare with the corresponding spectral data.
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