Effective tight-binding models for excitons in branched conjugated molecules

Hao Li, Sergey V. Malinin, Sergei Tretiak, Vladimir Y. Chernyak

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13 Citations (Scopus)

Abstract

Effective tight-binding models have been introduced to describe vertical electronic excitations in branched conjugated molecules. The excited-state electronic structure is characterized by quantum particles (excitons) that reside on an irregular lattice (graph) that reflects the molecular structure. The methodology allows for the exciton spectra and energy-dependent exciton scattering matrices to be described in terms of a small number of lattice parameters which can be obtained from quantum-chemical computations using the exciton scattering approach as a tool. We illustrate the tight-binding model approach using the time-dependent Hartree-Fock computations in phenylacetylene oligomers. The on-site energies and hopping constants have been identified from the exciton dispersion and scattering matrices. In particular, resonant, as well as bound states, are reproduced for a symmetric quadruple branching center. The capability of the tight-binding model approach to describe the exciton-phonon coupling and energetic disorder in large branched conjugated molecules is briefly discussed.

Original languageEnglish
Article number064109
JournalJournal of Chemical Physics
Volume139
Issue number6
DOIs
Publication statusPublished - 14 Aug 2013
Externally publishedYes

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