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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 15: Poster Session I

CPP 15.13: Poster

Montag, 17. März 2025, 19:00–21:00, P4

Correlating molecular properties to the SHG response: Prerequisites for white light generation. — •Ferdinand Ziese and Simone Sanna — Institut für Theoretische Physik and Center for Materials Research (LaMa), Justus-Liebig-Universität Gießen, 35392 Gießen, Germany

Recent studies have demonstrated white light generation from molecular clusters with adamantane-like cores and different substituents [1,2]. Systematic investigations further our understanding of the origin of this behavior, we have investigated structural, electronic, and (nonlinear) optical properties from first principles for isolated molecules [3]. Core modifications mostly change the characteristic of the response in a more subtle manner while the exchange of substituents exhibit a greater impact. Distinct changes to the intensity, energy, and characteristic can be observed. The presented results provide a theoretical foundation for the design of tailored nonlinear optical sources.

[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] Ziese, F., Wang, J., Rojas León, I., Dehnen, S., Sanna, S., 2024. J. Phys. Chem. A 128, 8360-8372

Keywords: adamantane-like; SHG; nonlinear optics; Yambo; WLE