Investigating New Reactivities Enabled by Polariton Photochemistry

We perform quantum dynamics simulations to investigate new chemical reactivities enabled by cavity quantum electrodynamics. With quantum dynamics simulations, we demonstrate that the selectivity of a model photo-isomerization reaction can be controlled by tuning the photon frequency of the cavity mode or the light-matter coupling strength, providing new ways to manipulate chemical reactions via light-matter interaction. We further investigate collective quantum effects enabled by coupling quantized radiation mode to multiple molecules. Our results suggest that in the resonance case, a photon is recycled among molecules to enable multiple excited state reactions, thus effectively functioning as a catalyst. In the non-resonance case, molecules emit and absorb virtual photons to initiate excited state reactions through fundamental quantum electrodynamics processes. These results from quantum dynamics simulations reveal basic principles of polariton photochemistry as well as promising reactivities that take advantage of intrinsic quantum behaviors of photons.