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Differential Shannon Entropies Characterizing Electron-Nuclear Dynamics and Correlation: Momentum-Space Versus
Peter Schürger1, Volker Engel1
1Institute of Physical and Theoretical Chemistry, University of Würzburg, Emil-Fischer-Str. 42, 97074 Würzburg, Germany.
Entropy (Basel, Switzerland)
|July 29, 2023
Summary
We calculated Shannon entropies for electron-nuclear motion, revealing distinct correlations in coordinate and momentum spaces for adiabatic dynamics. Diabatic dynamics allow entropy decomposition into state-specific contributions.
Area of Science:
- Quantum chemistry
- Theoretical chemistry
- Chemical physics
Background:
- Understanding electron-nuclear dynamics is crucial for chemical reactions.
- Shannon entropy quantifies information content in probability distributions.
- Coupled electron-nuclear motion presents complex dynamics beyond simple approximations.
Purpose of the Study:
- To calculate and analyze differential Shannon entropies for coupled electron-nuclear motion.
- To investigate information dynamics in both coordinate and momentum spaces.
- To explore electron-nuclear correlations using mutual information.
Main Methods:
- Calculation of time-dependent differential Shannon entropies from probability densities.
- Analysis of adiabatic (Born-Oppenheimer) and diabatic dynamics.
- Derivation and interpretation of mutual information from entropies.
- Use of analytical models for understanding dynamics.
Main Results:
- Shannon entropies reveal different manifestations of electron-nuclear correlations in coordinate and momentum spaces for adiabatic dynamics.
- Diabatic dynamics allow for the decomposition of entropies into state-specific contributions.
- Mutual information quantifies electron-nuclear correlations.
Conclusions:
- Differential Shannon entropies provide insights into the complex interplay of electron-nuclear motion.
- The study highlights the distinct information landscapes in coordinate and momentum spaces.
- Entropy decomposition offers a pathway to analyze state-specific dynamics in non-adiabatic processes.
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