Proton-transfer dynamics in ionized water chains using real-time Time Dependent Density Functional Theory
Vidushi Sharma,
Marivi Fernández-Serra
Abstract:In density functional-theoretic studies of photoionized water-based systems, the role of charge localization in proton-transfer dynamics is not well understood. This is due to the inherent complexity in extracting the contributions of coupled electron-nuclear non-adiabatic dynamics in the presence of exchange and correlation functional errors. In this work, we address this problem by simulating a model system of ionized linear H-bonded water clusters using real-time Time Dependent Density Functional Theory (rt… Show more
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