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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 17: Poster I

CPP 17.23: Poster

Montag, 9. März 2026, 19:00–21:00, P5

Simulation of Pump-Probe Spectra Including Linear Vibronic Coupling – A Study on Naphthalene Diimide — •Matthias Knechtges, Maximilian F. X. Dorfner, and Frank Ortmann — Department of Chemistry, TUM School of Natural Sciences, and Atomistic Modeling Center, Munich Data Science Institute, Technical University of Munich, München, Germany

Non-linear optical techniques such as pump-probe spectroscopy provide insight into the dynamical processes governing excited-state evolution, which are often influenced by electron-vibrational interactions.
The theoretical computation of pump-probe spectra remains an open research field [1] due to the complicated treatment of coupled electronic and nuclear dynamics, which require feasible but accurate approximations [2]. In particular, including the full quantum nature of the nuclei remains a major challenge.
In this contribution, we present a framework for calculating pump-probe spectra of molecules based on an analytic linear electron-vibrational coupling model. Evaluating the third-order response function in the Franck-Condon approximation and including vibrational transitions enables us to predict the pump-probe signal in the infrared region as well. We apply this to the Naphthalene Diimide molecule, a building block for a prospective solar cell material.
[1] Gelin, M., et al., Comp. Mol. Sc. (2025); [2] Park, J. W., et al., J. Chem. Theory Comput. (2017)

Keywords: Non-Linear Response Theory; Pump Probe Simulation; Computational Material Science; Linear vibronic coupling; Density Functional Theory