少周期中红外激光脉冲强场电离在卤代有机分子中诱导局域电离并引发持久电荷迁移
Strong-field ionization with few-cycle, mid-infrared laser pulses induces a localized ionization followed by long-lasting charge migration in halogenated organic molecules
AI总结：
本文通过含时密度泛函理论证明少周期中红外激光脉冲可在卤代有机分子中诱导局域隧穿电离并引发持久无场电荷迁移，且该过程对激光参数和核动力学具有鲁棒性。
摘要：
我们证明，将几飞秒中红外激光脉冲平行于卤代共轭有机分子骨架施加，可诱导局域电离，并随后引发持久的无场电荷迁移（CM）。通过含时密度泛函理论计算，我们发现这种电荷迁移对所用激光脉冲的参数具有鲁棒性。我们记录了局域空穴的空间和时间起源，该空穴通过分子卤素端的强场隧穿电离在激光电场峰值附近被激发。在溴代丁二炔中，我们发现约1500 nm附近的波长范围能够一致地引发高对比度电荷迁移。此外，我们表明，在溴代丁二炔或对溴苯胺中，引入Ehrenfest核动力学既不会破坏局域空穴的产生，也不会干扰随后的电荷迁移运动。
英文摘要：
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.
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