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Updated: May 9, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Core hole-electron correlation in coherently coupled molecules
1Experimentelle Physik VII and Röntgen Research Center for Complex Material Systems RCCM, Universität Würzburg, 97074 Würzburg, Germany. achim.schoell@physik.uni-wuerzburg.de
Abstract:
We study the core hole-electron correlation in coherently coupled molecules by energy dispersive near edge x-ray absorption fine-structure spectroscopy. In a transient phase, which exists during the transition between two bulk arrangements, 1,4,5,8-naphthalene-tetracarboxylicacid-dianhydride multilayer films exhibit peculiar changes of the line shape and energy position of the x-ray absorption signal at the C K-edge with respect to the bulk and gas phase spectra. By a comparison to a theoretical model based on a coupling of transition dipoles, which is established for optical absorption, we demonstrate that the observed spectroscopic differences can be explained by an intermolecular delocalized core hole-electron pair. By applying this model we can furthermore quantify the coherence length of the delocalized core exciton.
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