The quantum mechanical treatment of both electrons and nuclei is crucial in nonadiabatic dynamical processes such as proton-coupled electron transfer. The nuclear−electronic orbital (NEO) method provides an elegant framework for including nuclear quantum effects beyond the Born–Oppenheimer...
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The accurate description of excited vibronic states is important for modeling a wide range of photoinduced processes. The nuclear–electronic orbital (NEO) approach, which treats specified protons on the same level as the electrons, can describe excited electronic–protonic states. Herein the...