SAMOP 2023 – scientific programme

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MO: Fachverband Molekülphysik

MO 2: Photochemistry

MO 2.7: Talk

Monday, March 6, 2023, 12:30–12:45, F142

Cavity-induced effects on the ground-state chemical reactivity of the click reaction — •Thomas Schnappinger and Markus Kowalewski — Department of Physics, Stockholm University, Sweden

If a molecule interacts with the vacuum field of a nanoscale cavity, strong coupling reshapes the potential energy surfaces, forming hybrid light-matter states, termed polaritons. Recent experiments show that this strong coupling between light and matter is capable of modifying chemical and physical properties. The situation in which the quantized cavity modes are coupled via their characteristic frequency to vibrational degrees of freedom of molecules is called vibrational strong coupling (VSC). In the VSC regime, the chemistry of a single electronic state (mostly the ground-state) and its vibrational spectroscopy are influenced by the cavity interaction.

In this theoretical contribution, we study different aspects to see to what extent and how the chemical reactivity can be altered by VSC in the single-molecule case. As an illustrative example, we are investigating the azide-alkyne Huisgen cycloaddition, which is better known as the prototypical click reaction. We describe the hybrid light-molecule matter system with the help of an extended Jaynes-Cummings-like model taking into account the counter-rotating terms and the dipole-self-energy terms. In this setup, we can realize coupling to multiple cavity modes and study the cavity-induced changes of ground-state energies, geometries, and activation energies.