Exciton Superexchange, Resonance Pairs, and Complete Exciton Band Structure of 1B2u Naphthalene

摘要: A method for the determination of complete exciton band structures in molecular crystals is given. Pairwise interactions are derived from resonance‐pair data using an “superexchange” approach. Koster and Slater's impurity cluster formulation found to be applicable nontrivial interchange symmetry systems, within “restricted Frenkel–Davydov” theory. The derivation starts recent general isotopically mixed arbitrary concentrations. resonance pair states given by second‐order self‐energy crystal Green's function. General arguments moment sum rules have been worked out pairs. It demonstrated naphthalene‐h8 pairs naphthalene‐d8 that superexchange corrections not only inevitable 1B2u but they can also utilized assign experimental pairwise definite directions, i.e., specific naphthalene first singlet excited stat...