We have performed a quantum chemical study on neutral and doubly charged oligodiacetylene clusters, using a recent time-dependent Hartree-Fock (TDHF) approach based on an INDO/S Hamiltonian. Our goal is to achieve information on the effect of the supramolecular architecture on the nature of the photoexcitations and on the non-linear optical properties of these systems, which are of relevant interest for their potential applications in photonics. Considering aggregates of three oligodiacetylene molecules with 15 repeat units, results for two geometrical configurations as models for maximal and minimal interchain interactions are reported.
Interchain interactions in oligodiacetylene aggregates
OTTONELLI, MASSIMO;MUSSO, GIANFRANCO;COMORETTO, DAVIDE;DELLEPIANE, GIOVANNA
2003-01-01
Abstract
We have performed a quantum chemical study on neutral and doubly charged oligodiacetylene clusters, using a recent time-dependent Hartree-Fock (TDHF) approach based on an INDO/S Hamiltonian. Our goal is to achieve information on the effect of the supramolecular architecture on the nature of the photoexcitations and on the non-linear optical properties of these systems, which are of relevant interest for their potential applications in photonics. Considering aggregates of three oligodiacetylene molecules with 15 repeat units, results for two geometrical configurations as models for maximal and minimal interchain interactions are reported.
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