Davydov Splittings in Intense Transitions of Naphthalene and Anthracene

摘要: Abstract Calculations of singlet exciton states the molecular crystals naphthalene and anthracene have been performed by Craig Walsh,1 Hobbins,2 more recently Silbey, Jortner, Vala Rice3 Jortner Rice.4 Theoretical treatments follow orignial work Davydov for interaction a molecule weak crystal field. Since intermolecular overlap in is small, between molecules may be represented as multipole expansion. For an intense transition (f > 1.0) method retains only dipole terms These sums are evaluated Ewald Kornfeld procedure or direct summation over sphere 20–30 A. Silbey et al., however, compute interactions to 55 A using π-electron wavefunctions summation, beyond sums. The main differences results due contributions these long range interactions.