SAMOP 2023 – wissenschaftliches Programm

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MO: Fachverband Molekülphysik

MO 6: Poster I

MO 6.17: Poster

Dienstag, 7. März 2023, 16:30–19:00, Empore Lichthof

Effect of vibropolariton formation on ground-state reactivity of Diels-Alder cycloaddition reaction — •Berna Arslanoglu, Thomas Schnappinger, and Markus Kowalewski — Stockholm University, Sweden

It has been experimentally demonstrated that ground-state reaction mechanisms can be modified by an optical cavity at room temperature. It has been shown by Thomas et al. [1], that coupling a Si-C bond resonantly to a quantized field mode can change the chemical reaction rate of the silyl bond cleavage reaction.

We present ab initio simulations of the ground state Diels-Alder reaction in the presence of an optical cavity field. The vibrational modes of the reactants are strongly coupled to the light field. The change of the reaction barrier in the presence of the field is studied for varying vacuum field strengths as well as for different resonance conditions. Additionally, we study how the dipole self-energy term influences stationary points of the reaction.

[1] A.Thomas et al., Science 363, 615 (2019)