Control of charge migration in molecules by ultrashort laser pulses
Control of charge migration in molecules by ultrashort laser pulses
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DOI：
10.1103/physreva.91.051401
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发表时间：
2015-05-20
影响因子：
2.9
通讯作者：
Kuleff, Alexander I.
中科院分区：
文献类型：
--
作者：
Golubev, Nikolay V.;Kuleff, Alexander I.
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，我们提出了一种用单个超短激光脉冲控制电荷迁移动力学的方案。我们通过对含有发色团和胺部分的分子进行完全从头计算证明，简单的脉冲可用于停止电荷迁移振荡并将电荷定位在系统的所需位置。我们认为这种控制可用于预先确定后续的核重排，从而预先确定分子反应性。
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 to control the charge-migration dynamics with a single ultrashort laser pulse. We demonstrate by fully ab initio calculations on a molecule containing a chromophore and amine moieties that simple pulses can be used to stop the charge-migration oscillations and localize 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.