Abstract
Computer-aided calculations, based on experimentally-fitted pairwise interaction terms, give the complete exciton density-of-states profile for the entire Brillouin zone. The restricted Frenkel model, with short-range interactions, is the key assumption. Results are given and discussed for the out-of-plane a2u normal mode ν11(C6H6 and C6D6), for ν12(b1u), and for ν15(b2u). The wide range of parameters used makes this investigation pertinent to other vibrational and electronic exciton bands of benzene and any other molecular crystal with the same interchange symmetry. Also, Van Hove singularities are found to be more important for symmetry-based critical points than for “accidental” critical points. Present-day experimental and theoretical intermolecular excitation exchange interaction terms are compared.
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