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Time-resolved X-ray scattering by electronic wave packets: analytic solutions to the hydrogen atom

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Abstract

Modern pulsed X-ray sources permit time-dependent measurements of dynamical changes in atoms and molecules via non-resonant scattering. The planning, analysis, and interpretation of such experiments, however, require a firm and elaborated theoretical framework. This paper provides a detailed description of time-resolved X-ray scattering by non-stationary electronic wave packets in atomic systems. A consistent application of the Waller–Hartree approximation is discussed and different contributions to the total differential scattering signal are identified and interpreted. Moreover, it is demonstrated how the scattering signal of wave packets in the hydrogen atom can be expressed analytically. This permits simulations without numerical integration and establishes a benchmark for both efficiency and accuracy. Based on that, scattering patterns of an exemplary wave packet in the hydrogen atom are computed for different points in time. In doing so, distinct features of time-resolved X-ray scattering by non-stationary electronic wave packets are illustrated and accentuated in greater detail than it has been done before.

Graphical abstract: Time-resolved X-ray scattering by electronic wave packets: analytic solutions to the hydrogen atom

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Publication details

The article was received on 22 Mar 2017, accepted on 18 May 2017 and first published on 18 May 2017


Article type: Paper
DOI: 10.1039/C7CP01831B
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
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    Time-resolved X-ray scattering by electronic wave packets: analytic solutions to the hydrogen atom

    M. Simmermacher, N. E. Henriksen and K. B. Møller, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP01831B

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