Mapping static core-holes and ring-currents with X-ray scattering,Faraday Discussions

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Mapping static core-holes and ring-currents with X-ray scattering
Faraday Discussions ( IF 3.3 ) Pub Date : 2020-12-30 , DOI: 10.1039/d0fd00124d
Andrés Moreno Carrascosa _{1,

2,

3,

4} , Mengqi Yang _{1,

4,

5} , Haiwang Yong _{1,

2,

3,

4} , Lingyu Ma _{1,

2,

3,

4} , Adam Kirrander _{6,

7,

8,

9,

10} , Peter M. Weber _{1,

2,

3,

4} , Kenneth Lopata _{1,

4,

5,

11,

12}

Affiliation

Measuring the attosecond movement of electrons in molecules is challenging due to the high temporal and spatial resolutions required. X-ray scattering-based methods are promising, but many questions remain concerning the sensitivity of the scattering signals to changes in density, as well as the means of reconstructing the dynamics from these signals. In this paper, we present simulations of stationary core-holes and electron dynamics following inner-shell ionization of the oxazole molecule. Using a combination of time-dependent density functional theory simulations along with X-ray scattering theory, we demonstrate that the sudden core-hole ionization produces a significant change in the X-ray scattering response and how the electron currents across the molecule should manifest as measurable modulations to the time dependent X-ray scattering signal. This suggests that X-ray scattering is a viable probe for measuring electronic processes at time scales faster than nuclear motion.

中文翻译：

用X射线散射法绘制静态核孔和环流图

由于所需的高时间和空间分辨率，测量分子中电子的阿秒运动具有挑战性。基于X射线散射的方法是有前途的，但是仍然存在许多问题，这些问题涉及散射信号对密度变化的敏感性以及从这些信号重构动力学的方法。在本文中，我们介绍了恶唑分子的内壳电离后固定核孔和电子动力学的模拟。结合时间相关的密度泛函理论模拟和X射线散射理论，我们证明，突然的核孔电离作用会在X射线散射响应中产生重大变化，并且分子上的电子流应如何表现为对时间相关X射线散射信号的可测量调制。这表明，X射线散射是一种比时空运动更快地测量电子过程的可行探针。

更新日期：2021-02-19

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