Quasi-Diabatic Propagation Scheme for Direct Simulation of Proton-Coupled Electron Transfer Reaction

The Journal of Physical Chemistry. a
Arkajit MandalPengfei Huo

Abstract

We apply a recently developed quasi-diabatic (QD) propagation scheme to simulate proton-coupled electron transfer (PCET) reactions. This scheme enables a direct interface between an accurate diabatic dynamics approach and the adiabatic vibronic states of the coupled electron-proton subsystem. It explicitly avoids theoretical efforts to preconstruct diabatic states for the transferring electron and proton or reformulate a diabatic dynamics method to the adiabatic representation, both of which are nontrivial tasks. Using a partial linearized path-integral approach and symmetrical quasi-classical approach as the diabatic dynamics methods, we demonstrate that the QD propagation scheme provides accurate vibronic dynamics of PCET reactions and reliably predicts the correct reaction mechanism without any a priori assumptions. This work demonstrates the possibility to directly simulate challenging PCET reactions by using accurate diabatic dynamics approaches and adiabatic vibronic information.

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Citations

Nov 30, 2019·Physical Chemistry Chemical Physics : PCCP·Jie ZhengZhenggang Lan
Jul 1, 2019·The Journal of Chemical Physics·Sutirtha N Chowdhury, Pengfei Huo
Dec 29, 2020·Physical Chemistry Chemical Physics : PCCP·Sandra E Brown, Farnaz A Shakib
Jun 27, 2020·The Journal of Physical Chemistry. B·Arkajit MandalPengfei Huo
Sep 3, 2019·The Journal of Physical Chemistry Letters·Arkajit Mandal, Pengfei Huo
Nov 2, 2019·The Journal of Physical Chemistry Letters·Wanghuai ZhouPengfei Huo
Sep 3, 2021·The Journal of Chemical Physics·Braden M WeightPengfei Huo

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