Photochemistry without light: Molecules in cavities

DIPC Seminars

Speaker: Peter Saalfrank
Department of Chemistry, University of Potsdam, Germany
When: 2024/06/12
12:00
Place: Donostia International Physics Center (hybrid seminar)
Host: Ricardo Díez Muiño
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Photochemistry without light: Molecules in cavities

Molecules in cavities (or near plasmonic nanostructures) can couple strongly to the quantized electromagnetic field in the cavity, giving rise to vibrational strong coupling (VSC) and electronic strong coupling (ESC), respectively. The strong coupling can affect the spectroscopic response of the molecule, and its chemical reactivity - even in the absence of light. In this talk, I will describe our attempts to model such phenomena by using quantum dynamics based on a molecular Pauli-Fierz Hamiltonian, known from quantum electrodynamics. It will be shown how to compute vibrational spectra of cavity-embedded molecules either non-perturbatively, or, for complex molecules, perturbatively within an extended double-harmonic approximation typically used in ab initio quantum chemistry. Further, for simple chemical reactions the influence of the cavity on yields and rates will be studied and analyzed, and ways will be proposed how to actively control them. Finally, ensemble effects as well as the validity of the Born Oppenheimer approximation in molecule-cavity arrangements shall be addressed.

Zoom: https://dipc-org.zoom.us/j/97999297624
YouTube: https://youtube.com/live/lmEVquA0MAM