Excited State Intramolecular Proton Transfer with Nuclear-Electronic Orbital Ehrenfest Dynamics

Zhao, Luning; Wildman, Andrew; Pavosevic, Fabijan; Tully, John C.; Hammes-Schiffer, Sharon; Li, Xiaosong

doi:10.1021/acs.jpclett.1c00564

Excited State Intramolecular Proton Transfer with Nuclear-Electronic Orbital Ehrenfest Dynamics

Journal Article · 15 April 2021 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.1c00564· OSTI ID:1804723

Zhao, Luning ^[1]; Wildman, Andrew ^[1]; Pavosevic, Fabijan ^[2]; Tully, John C. ^[2]; Hammes-Schiffer, Sharon ^[2]; Li, Xiaosong ^[3]

University of Washington
Yale University
UNIVERSITY OF WASHINGTON (MAIN CAMPUS)

The recent development of the Ehrenfest dynamics approach in the nuclear-electronic orbital (NEO) framework provides a promising way to simulate coupled nuclear-electronic dynamics. Our previous study showed that the NEO-Ehrenfest approach with a semi- classical traveling proton basis method yields accurate predictions of molecular vibrational frequencies. In this work, we provide a more thorough analysis of the semiclassical traveling proton basis method to elucidate its validity and convergence behavior. We also conduct NEO-Ehrenfest dynamics simulations to study an excited state intramolecular proton transfer process. These simulations reveal that nuclear quantum effects influence the predictions of proton transfer reaction rates and kinetic isotope effects due to the intrinsic delocalized nature of the quantum nuclear wave function. This work illustrates the importance of nuclear quantum effects in coupled nuclear-electronic dynamical processes and shows that the NEO-Ehrenfest approach can be a powerful tool to provide insights and predictions for these processes.

Research Organization:: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1804723

Report Number(s):: PNNL-SA-161048

Journal Information:: Journal of Physical Chemistry Letters, Vol. 12, Issue 14

Country of Publication:: United States

Language:: English

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