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Attosecond Hole Migration in Benzene Molecules Surviving Nuclear Motion
V Despré1, A Marciniak1, V Loriot1
1†Institut Lumière Matière, Université Lyon 1, CNRS, UMR 5306, 10 Rue Ada Byron, 69622 Villeurbanne Cedex, France.
The Journal of Physical Chemistry Letters
|August 12, 2015
Summary
Ultrafast hole migration in benzene molecules, driven by electron correlation, was observed on a subfemtosecond timescale. These electronic dynamics persist despite nuclear motion, offering a benchmark for studying molecular reactivity.
Area of Science:
- Physical Chemistry
- Quantum Chemistry
- Molecular Dynamics
Background:
- Hole migration, driven by electron correlation in ionized molecules, occurs on ultrafast electronic timescales before nuclear motion.
- Observing hole migration is challenging due to rapid damping and smearing by nuclear dynamics.
Purpose of the Study:
- To demonstrate and characterize ultrafast hole migration in benzene molecules.
- To investigate the persistence of hole migration dynamics despite coupling with nuclear motion.
- To establish a benchmark for studying the impact of hole migration on molecular reactivity.
Main Methods:
- Simulating instantaneous ionization of benzene molecules.
- Analyzing the resulting electronic dynamics on a subfemtosecond timescale.
- Investigating the influence of nuclear motion on hole density oscillations.
Main Results:
- Benzene ionization initiates ultrafast hole migration with periodic density breathing between carbon and hydrogen atoms.
- Hole migration oscillations were observed to persist on a subfemtosecond timescale.
- The observed oscillations survive nuclear dephasing, enabling experimental detection.
Conclusions:
- Ultrafast hole migration in benzene is observable and characterized by persistent electronic dynamics.
- The survival of hole migration oscillations provides a unique opportunity to study its influence on molecular reactivity.
- This study offers a benchmark for understanding electron correlation effects in ionized molecules.
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