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Volume 228, 2021

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

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Abstract

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.

Graphical abstract: Mapping static core-holes and ring-currents with X-ray scattering

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Article information


Submitted
01 Nov 2020
Accepted
23 Dec 2020
First published
30 Dec 2020

Faraday Discuss., 2021,228, 60-81
Article type
Paper

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

A. Moreno Carrascosa, M. Yang, H. Yong, L. Ma, A. Kirrander, P. M. Weber and K. Lopata, Faraday Discuss., 2021, 228, 60 DOI: 10.1039/D0FD00124D

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