Controlling charge migration in molecules

29th International Conference on Photonic, Electronic, and Atomic Collisions

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

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.