Investigating photoinduced proton coupled electron transfer reaction using quasi diabatic dynamics propagation

Arkajit Mandal, Farnaz A. Shakib, Pengfei Huo

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19 Scopus citations


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.

Original languageEnglish (US)
Article number244102
JournalJournal of Chemical Physics
Issue number24
StatePublished - Jun 28 2018
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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