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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 35: Poster Session II

CPP 35.39: Poster

Wednesday, March 29, 2023, 11:00–13:00, P1

Correlating molecular properties to nonlinear optical activity: Prerequisites for white light generation. — •Ferdinand Ziese, Lena Albohn, Kevin Eberheim, and Simone Sanna — Institut für Theoretische Physik Heinrich-Buff-Ring 16, 35392 Gießen, Germany

Recent studies have demonstrated white light generation from molecular clusters with adamantane-like cores and different ligands [1,2]. To understand the origin of this behavior, we have investigated structural, electronic, and (nonlinear) optical properties from first principles for isolated molecules and dimer structures [3]. In this contribution, we focus on the comparison between isolated molecules and molecular dimers. We correlate the structural and electronic properties with the optical response and investigate the effect of symmetry and heterogeneous composition.

[1] N. W. Rosemann, J. P. Eußner, A. Beyer, S. W. Koch, K. Volz, S. Dehnen, S. Chatterjee, Science 2016, 352, 1301
[2] N. W. Rosemann, J. P. Eußner, E. Dornsiepen, S. Chatterjee, S. Dehnen, J. Am. Chem. Soc. 2016 138 (50), 16224-16227
[3] S. Schwan, A. J. Achazi, F. Ziese, P. R. Schreiner, K. Volz, S. Dehnen, S. Sanna, D. Mollenhauer, J. Comput. Chem. 2022