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Center for Nonlinear Studies |
Electronic Excitations in Branched Conjugated Molecules Using Exciton Scattering Approach
The exciton scattering (ES) theory attributes excited electronic states to standing waves in quasi-one-dimensional materials by assuming a quasi-particle picture of optical excitations. Using quantum-chemical calculations, we extract all relevant parameters of the ES model for pi-conjugated phenylacetylene molecular structures. The resulting dispersion spectra and frequency-dependent scattering matrices at termini and joints allow calculations of electronic spectra for any structure of arbitrary size within the considered molecular family with insignificant numerical expense. An agreement within 10-20 meV is observed for all test cases, when comparing the ES results with the reference direct 'supramolecular' quantum-chemical calculations.