Journal of Chemical Theory and Computation, Journal Year: 2025, Volume and Issue: unknown
Published: May 14, 2025
Polaritonic chemistry offers the possibility of modifying molecular properties and even influencing chemical reactivity through strong coupling between vibrational transitions confined light modes in optical cavities. Despite considerable theoretical progress, due to complexity coupled light-matter system, fundamental mechanism how if collective can induce local changes individual molecules is still unclear. We derive an analytical formulation static polarizabilities within linear-response theory for under using cavity Born-Oppenheimer Hartree-Fock ansatz. This ab-initio method consistently describes electron-photon interactions ensembles molecules. For different types ensembles, we observed dipole moments that are induced by coupling. Furthermore, used calculate vibro-polaritonic Raman spectra harmonic approximation. allows us comprehensively compare effect on IR equal footing.
Language: Английский