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Updated: Apr 14, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated
Dalibor Hršak1, Lotte Holmegaard, Anton S Poulsen
1Center for Oxygen Microscopy and Imaging, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark. ove@chem.au.dk progilby@chem.au.dk.
Abstract:
A combined experimental and computational study of solvent effects on one- and two-photon absorption spectra of three chlorinated harmine derivatives is presented. The systems studied were protonated forms of 6-chloroharmine, 8-chloroharmine and 6,8-dichloroharmine in two solvents, acetonitrile and water. For the computations, polarizable embedding density functional and coupled cluster response theory methods were used. The computations were able to model the solvent-dependent experimental data well. These results demonstrate that reasonably sophisticated computational methods can be successfully applied to accurately study linear and nonlinear spectroscopic properties of comparatively large organic molecules in solution.
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