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Strong coupling of molecules to the vacuum field of micro cavities can modifythe potential energy surfaces opening new photophysical and photochemicalreaction pathways. While the influence of laser fields is usually described interms of classical field, coupling to the vacuum state of a cavity has to bedescribed in terms of dressed photon-matter states (polaritons) which requirequantized fields. We present a derivation of the non-adiabatic couplings forsingle molecules in the strong coupling regime suitable for the calculation ofthe dressed state dynamics. The formalism allows to use quantities readilyaccessible from quantum chemistry codes like the adiabatic potential energysurfaces and dipole moments to carry out wave packet simulations in the dressedbasis. The implications for photochemistry are demonstrated for a set of modelsystems representing typical situations found in molecules.

Non-adiabatic dynamics of molecules in optical cavities