Skip to main content

News & Events

Department News

 September 15, 2019

Professor Pengfei Huo selected for virtual special issue of The Journal of Physical Chemistry A highlighting young physical chemistry scientists

Pengfei HuoThis Virtual Special Issue presents 82 papers in The Journal of Physical Chemistry (JPC) A, B, and C, authored by young scientists in physical chemistry and related fields from around the world. The project began in 2018 by developing a list of scientists who were publishing in physical chemistry (not necessarily in JPC), and then inviting them to submit original research papers. The papers have since gone through the editorial process, and published versions have appeared, some in 2018 but others only very recently.

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

Arkajit Mandal, Juan S. Sandoval C., Farnaz A. Shakib*, Pengfei Huo*

  1. Phys. Chem. A 123, 12, 2470-2482 (Publication Date (Web):February 27, 2019)

 

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.

This work was funded in part by Prof. Huo’s NSF Career award.

 

 


Related Links...