Time-resolved imaging of correlation-driven charge migration in light-induced molecular magnets by X-ray scattering,Faraday Discussions

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Time-resolved imaging of correlation-driven charge migration in light-induced molecular magnets by X-ray scattering
Faraday Discussions ( IF 3.3 ) Pub Date : 2020-12-11 , DOI: 10.1039/d0fd00116c
Jean Christophe Tremblay _{1,

2,

3,

4} , Vincent Pohl _{5,

6,

7,

8} , Gunter Hermann _{5,

6,

7,

8} , Gopal Dixit _{9,

10,

11,

12}

Affiliation

In this contribution, we investigate the effect of correlation-induced charge migration on the stability of light-induced ring currents, with potential application as molecular magnets. Laser-driven electron dynamics is simulated using density-matrix based time-dependent configuration interaction. The time-dependent many-electron wave packet is used to reconstruct the transient electronic current flux density after excitation of different target states. These reveal ultrafast correlation-driven fluctuations of the charge migration over the molecular scaffold, sometimes leading to large variations of the induced magnetic field. The effect of electron correlation and non-local pure dephasing on the charge migration pattern is further investigated by means of time-resolved X-ray scattering, providing a connection between theoretical predictions of the charge migration mechanism and experimental observables.

中文翻译：

X射线散射在光诱导分子磁体中由相关驱动的电荷迁移的时间分辨成像

在这一贡献中，我们研究了相关诱导的电荷迁移对光诱导的环电流稳定性的影响，并潜在地用作分子磁体。激光驱动的电子动力学是使用基于密度矩阵的时变组态相互作用来模拟的。随时间变化的多电子波包用于在激发不同目标状态后重建瞬态电子通量密度。这些揭示了超快速相关驱动的分子支架上电荷迁移的波动，有时导致感应磁场的大变化。通过时间分辨X射线散射进一步研究了电子相关性和非局部纯相移对电荷迁移模式的影响，

更新日期：2021-02-10

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