29th International Conference on Photonic, Electronic, and Atomic Collisions | |
Controlling charge migration in molecules | |
Golubev, Nikolay V.^1 ; Kuleff, Alexander I.^1 | |
Theoretische Chemie, Universität Heidelberg, Im Neuenheimer Feld 229, Heidelberg | |
69120, Germany^1 | |
关键词: Ab initio calculations; Amine moieties; Charge migration; Follow up; Hole charge; Many-body effect; Molecular reactivity; Ultrafast electron dynamics; | |
Others : https://iopscience.iop.org/article/10.1088/1742-6596/635/11/112095/pdf DOI : 10.1088/1742-6596/635/11/112095 |
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来源: IOP | |
【 摘 要 】
Due to electronic many-body effects, the ionization of a molecule can trigger ultrafast electron dynamics appearing as a migration of the created hole charge throughout the system. Here we propose a scheme for control of the charge migration dynamics with a single ultrashort laser pulse. We demonstrate by fully ab initio calculations on a molecule containing a chromophore and an amine moieties that simple pulses can be used for stopping the charge-migration oscillations and localizing the charge on the desired site of the system. We argue that this control may be used to predetermine the follow-up nuclear rearrangement and thus the molecular reactivity.
【 预 览 】
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