Abstract
Abstract Semiempirical SCF-MO-CI caluculation was carried out for the 1,4-dicyanobenzene (DCB) and naphthalene system which is known to form exciplex (DA)* and triple exciplex (D2A)*. Potential energy curves of the electronic interactions between excimer and electron acceptor molecule, and between exciplex and electron donor molecule were constructed. The results show that the array of component molecules in the triple exciplex is DDA, and the stabilization energy of triple exciplex is ≈0.4 eV from the excimer and ≈0.2 eV from the exciplex. They are in line with results reported on the experiment of exciplex and triple exciplex formation.
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