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We investigate photoinduced proton-coupled electron transfer (PI-PCET)reaction through a recently devel- oped quasi-diabatic (QD) quantum dynamicspropagation scheme. This scheme enables interfacing accurate diabatic-basedquantum dynamics approaches with adiabatic electronic structure calculationsfor on-the-fly simulations. Here, we use the QD scheme to directly propagatePI-PCET quantum dynamics with the di- abatic Partial Linearized Density Matrix(PLDM) path-integral approach with the instantaneous adiabatic electron-protonvibronic states. Our numerical results demonstrate the importance of treatingproton quan- tum mechanically in order to obtain accurate PI-PCET dynamics, aswell as the role of solvent fluctuation and vibrational relaxation on protontunneling in various reaction regimes that exhibit different kinetic iso- topeeffects. This work opens the possibility to study the challenging PI-PCETreactions through accurate diabatic quantum dynamics approaches combined withefficient adiabatic electronic structure calculations.

Investigating Photoinduced Proton Coupled Electron Transfer Reaction using Quasi Diabatic Dynamics Propagation