https://doi.org/10.1140/epjs/s11734-023-00942-1
Regular Article
Attosecond charge migration in heterocyclic five-membered rings
1
Department of Physics, Indian Institute of Technology Bombay, Powai, 400076, Mumbai, India
2
CNRS-Université de Lorraine, UMR 7019, 1 Bd Arago, 57070, Metz, France
Received:
20
December
2022
Accepted:
2
July
2023
Published online:
2
August
2023
This contribution presents numerical simulations of N-electron dynamics in heterocyclic five-membered ring molecules to shed light on the effect of molecular symmetry on attosecond charge migration. Laser-driven dynamics is studied using the hybrid time-dependent density functional theory/configuration methodology, and the ensuing field-free charge migration is investigated by means of transient electronic flux density maps. Our results demonstrate that the charge migration in aromatic rings is sensitive to the presence of heteroatoms, such as oxygen and nitrogen. Their presence within the ring induces significant modifications of the character in the ground and low-lying electronic states, which is imprinted in the charge migration mechanism.
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