Nonadiabatic dynamics within the glycine radical cation upon population of localised hole states Don Danilov , Michael Robb and Michael Bearpark Imperial College London, UK Nonadiabatic dynamics explores the breakdown of the Born-Oppenheimer approximation, with a focus on excited states. The nuclear dynamics can drive the electron dynamics and vice-versa leading to an intricate interplay of the two factors. One potential application of these dynamics is to control the reactivity of molecules via selective coherent electronic state population. In this work we present a computational (Quantum-Ehrenfest) study of the glycine cation and how choosing localised hole states (i.e. populating complex superpositions of adiabatic states corresponding to a bonding orbital hole) affects the subsequent nuclear motion. We identify and discuss three electronic effects - that of the initial gradient, charge migration and charge transfer. References 1. How electronic superpositions drive nuclear motion following the creation of a localized hole in the glycine radical cation J. Chem. Phys. 156 , 244114 (2022)
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