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Communication: Adiabatic and non-adiabatic electron-nuclear motion: Quantum and classical dynamics
Julian Albert1, Dustin Kaiser1, Volker Engel1
1Universität Würzburg, Institut für Physikalische und Theoretische Chemie, Emil-Fischer-Str. 42, Campus Nord, 97074 Würzburg, Germany.
The Journal of Chemical Physics
|May 9, 2016
Summary
This study shows that classical trajectories can describe quantum dynamics in electronic-nuclear motion, even with strong non-adiabatic coupling. This approach offers an alternative to quantum concepts for understanding these complex interactions.
Area of Science:
- Quantum dynamics
- Chemical physics
- Computational chemistry
Background:
- Non-adiabatic coupling is crucial in chemical reactions.
- Understanding electronic-nuclear motion is key to reaction dynamics.
Purpose of the Study:
- Investigate quantum dynamics across various non-adiabatic coupling regimes.
- Explore classical trajectory methods for electronic-nuclear motion.
Main Methods:
- Developed a model for coupled electronic-nuclear motion.
- Analyzed dynamics from negligible to strong non-adiabatic coupling.
- Utilized ensembles of classical trajectories in phase space.
Main Results:
- Adiabatic case: dynamics in a single electronic state.
- Strong coupling: complete transition between electronic states.
- All regimes: short-time wave-packet dynamics described by classical trajectories.
Conclusions:
- Classical trajectories can model quantum dynamics of electronic-nuclear motion.
- Quantum concept of non-adiabatic transitions may not be necessary.
- Treating electronic and nuclear motion on equal footing simplifies analysis.
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