Strong-field ionization with few-cycle, mid-infrared laser pulses induces a localized ionization followed by long-lasting charge migration in halogenated organic molecules

We show that applying a few-femtosecond mid-infrared laser pulse parallel to the backbone of a halogenated, conjugated organic molecule induces localized ionization followed by long-lasting field-free charge migration (CM). Through time-dependent density-functional theory calculations, we find that...

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Bibliographic Details
Published in:arXiv.org 2024-08
Main Authors: Hamer, Kyle A, Mauger, Francois, Lopata, Kenneth, Schafer, Kenneth J, Gaarde, Mette B
Format: Article
Language:English
Subjects:
Density functional theory
Electric fields
Femtosecond pulses
Field ionization
Infrared lasers
Organic chemistry
Parameter robustness
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Summary:We show that applying a few-femtosecond mid-infrared laser pulse parallel to the backbone of a halogenated, conjugated organic molecule induces localized ionization followed by long-lasting field-free charge migration (CM). Through time-dependent density-functional theory calculations, we find that this CM is robust with respect to the parameters of the applied laser pulse. We document the spatial and temporal origin of the localized hole, which is initiated via strong-field tunnel ionization in the halogen end of the molecule, and near the peak of the laser electric field. In bromobutadiyne we find a range of wavelengths around \(1500~\text{nm}\) that consistently leads to the initiation of high-contrast CM. In addition, we show that the inclusion of Ehrenfest nuclear dynamics does not disrupt the creation of the localized hole, nor the subsequent CM motion, in bromobutadiyne or \emph{para}-bromoaniline.
ISSN:2331-8422