超短脉冲laser对分子中电荷迁移的控制
Control of charge migration in molecules by ultrashort laser pulses
摘要：
由于电子多体效应，分子的电离可以触发超快电子动力学，表现为所产生的空穴电荷在整个系统中的迁移。在这里，我们提出了一个计划的控制与一个单一的超短激光脉冲的电荷迁移动力学。我们证明了完全从头计算的分子上含有一个发色团和一个胺部分，简单的脉冲可以用于停止的电荷迁移振荡和本地化的系统所需的网站上的电荷。我们认为，这种控制可以用来预先确定后续的核重排，从而分子的反应性。
英文摘要：
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.
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