We investigate photoinduced proton-coupled electron transfer (PI-PCET) reactions through a recently developed quasi-diabatic (QD) quantum dynamics propagation scheme. This scheme enables interfacing accurate diabatic-based quantum dynamics approaches with adiabatic electronic structure calculations for on-the-fly simulations. Here, we use the QD scheme to directly propagate PI-PCET quantum dynamics with the diabatic partial linearized density matrix path-integral approach with the instantaneous adiabatic electron-proton vibronic states. Our numerical results demonstrate the importance of treating protons quantum mechanically in order to obtain accurate PI-PCET dynamics as well as the role of solvent fluctuation and vibrational relaxation on proton tunneling in various reaction regimes that exhibit different kinetic isotope effects. This work opens the possibility to study the challenging PI-PCET reactions through accurate diabatic quantum dynamics approaches combined with efficient adiabatic electronic structure calculations.
Skip Nav Destination
Article navigation
28 June 2018
Research Article|
June 25 2018
Investigating photoinduced proton coupled electron transfer reaction using quasi diabatic dynamics propagation
Arkajit Mandal;
Arkajit Mandal
Department of Chemistry, University of Rochester
, 120 Trustee Road, Rochester, New York 14627, USA
Search for other works by this author on:
Farnaz A. Shakib;
Farnaz A. Shakib
Department of Chemistry, University of Rochester
, 120 Trustee Road, Rochester, New York 14627, USA
Search for other works by this author on:
Pengfei Huo
Pengfei Huo
a)
Department of Chemistry, University of Rochester
, 120 Trustee Road, Rochester, New York 14627, USA
Search for other works by this author on:
a)
Electronic mail: pengfei.huo@rochester.edu
J. Chem. Phys. 148, 244102 (2018)
Article history
Received:
March 23 2018
Accepted:
June 01 2018
Citation
Arkajit Mandal, Farnaz A. Shakib, Pengfei Huo; Investigating photoinduced proton coupled electron transfer reaction using quasi diabatic dynamics propagation. J. Chem. Phys. 28 June 2018; 148 (24): 244102. https://doi.org/10.1063/1.5030634
Download citation file:
Sign in
Don't already have an account? Register
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Pay-Per-View Access
$40.00
Citing articles via
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
A theory of pitch for the hydrodynamic properties of molecules, helices, and achiral swimmers at low Reynolds number
Anderson D. S. Duraes, J. Daniel Gezelter
Electronic structure simulations in the cloud computing environment
Eric J. Bylaska, Ajay Panyala, et al.
Related Content
A partially linearized spin-mapping approach for nonadiabatic dynamics. I. Derivation of the theory
J. Chem. Phys. (November 2020)
Symmetric quasi-classical dynamics with quasi-diabatic propagation scheme
J. Chem. Phys. (July 2018)
Multidimensional treatment of stochastic solvent dynamics in photoinduced proton-coupled electron transfer processes: Sequential, concerted, and complex branching mechanisms
J. Chem. Phys. (October 2011)
A mapping variable ring polymer molecular dynamics study of condensed phase proton-coupled electron transfer
J. Chem. Phys. (December 2017)
A partially linearized spin-mapping approach for nonadiabatic dynamics. II. Analysis and comparison with related approaches
J. Chem. Phys. (November 2020)