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Nonadiabatic Dynamics with Constrained Nuclear-Electronic Orbital Theory.
Zhe Liu1, Zehua Chen1, Yang Yang1
1Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin─Madison, 1101 University Avenue, Madison, Wisconsin 53706, United States.
The Journal of Physical Chemistry Letters
|June 18, 2025
Summary
New methods integrating nuclear quantum effects into nonadiabatic dynamics improve predictions. The constrained nuclear-electronic orbital (CNEO) theory accurately captures quantum nuclear delocalization and nonadiabaticity in proton transfer models.
Area of Science:
- Chemical Physics
- Quantum Dynamics
- Theoretical Chemistry
Background:
- Incorporating nuclear quantum effects into nonadiabatic dynamics is a significant challenge in theoretical chemistry.
- Accurate modeling of quantum nuclear effects like delocalization is crucial for understanding chemical reaction dynamics.
Purpose of the Study:
- To introduce novel nonadiabatic dynamics approaches based on constrained nuclear-electronic orbital (CNEO) theory.
- To effectively integrate quantum nuclear delocalization effects into potential energy surfaces for dynamics simulations.
Main Methods:
- Developed new nonadiabatic dynamics methods utilizing the constrained nuclear-electronic orbital (CNEO) theory.
- Combined CNEO theory with Ehrenfest dynamics and surface hopping algorithms.
- Applied the new methods to a one-dimensional proton-coupled electron transfer model.
Main Results:
- The CNEO-based approaches effectively capture both nonadiabaticity and quantum nuclear delocalization.
- These new methods outperform conventional Ehrenfest dynamics and surface hopping.
- Accurate prediction of proton transfer dynamics and transmission probabilities in the low-momentum regime was achieved.
Conclusions:
- The CNEO theory provides a robust framework for incorporating nuclear quantum effects into nonadiabatic dynamics.
- The developed methods offer improved accuracy for simulating quantum proton transfer processes.
- This work advances the theoretical treatment of nonadiabatic chemical reactions involving quantum nuclei.
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