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Correlation-driven charge migration triggered by infrared multi-photon ionization
Clément Guiot du Doignon1, Rajarshi Sinha-Roy1, Franck Rabilloud1
1Université Claude Bernard Lyon 1, CNRS, Institut Lumière Matière, UMR5306 F-69100 Villeurbanne France rajarshi.sinha-roy@univ-lyon1.fr victor.despre@univ-lyon1.fr.
Chemical Science
|August 22, 2025
Summary
Researchers developed a new method to observe charge migration in molecules using infrared multi-photon ionization and X-ray lasers. This technique allows for the selective triggering and probing of electron coherence dynamics, advancing attosecond molecular science.
Area of Science:
- Attosecond molecular science
- Quantum dynamics
- Electron coherence
Background:
- Correlation-driven charge migration is a key phenomenon in attosecond molecular science.
- Despite theoretical interest, unambiguous experimental observation of quantum beating in charge migration remains challenging.
Purpose of the Study:
- To present a method for selectively triggering and probing correlation-driven charge migration dynamics.
- To investigate molecules exhibiting long-lived electron coherence.
Main Methods:
- Selective triggering of charge migration using infrared multi-photon ionization.
- Probing dynamics with the spatial resolution of X-ray free-electron lasers.
- Utilizing real-time time-dependent density-functional theory (RT-TDDFT) to model the dynamics.
Main Results:
- Demonstrated a promising experimental scheme to study charge migration.
- Showed that RT-TDDFT can accurately describe correlation-driven charge migration in molecules with specific electronic structures.
- Identified hole mixing involving the highest occupied molecular orbital as a key factor.
Conclusions:
- The proposed method offers a pathway to experimentally observe elusive quantum beating in charge migration.
- RT-TDDFT is a viable tool for simulating these complex electronic dynamics.
- Advances in attosecond science are crucial for understanding fundamental molecular processes.
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