1. The contribution of Compton ionization to ultrafast x-ray scattering.
- Author
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Ziems, Karl Michael, Simmermacher, Mats, Gräfe, Stefanie, and Kirrander, Adam
- Subjects
INELASTIC scattering ,BOUND states ,PLANE wavefronts ,X-ray scattering ,ELECTRON scattering - Abstract
We investigate the role of Compton ionization in ultrafast non-resonant x-ray scattering using a molecular model system, which includes the ionization continuum via an orthonormalized plane wave ansatz. Elastic and inelastic components of the scattering signal, as well as coherent-mixed scattering that arises from electron dynamics, are calculated. By virtue of a near-quantitative distinction between scattering related to electronic transitions into bound and continuum states, we demonstrate how Compton ionization contributes to the coherent-mixed component. Analogous to inelastic scattering, the contribution to the coherent-mixed signal is significant and particularly manifests at intermediate and high-momentum transfers. Strikingly, for molecules with inversion symmetry, the exclusion of bound or continuum transitions may lead to the prediction of spurious coherent-mixed signals. We conclude that qualitative and quantitative accuracies of predicted scattering signals on detectors without energy resolution require that elements of the two-electron density operator are used. This approach inherently accounts for all accessible electronic transitions, including ionization. [ABSTRACT FROM AUTHOR]
- Published
- 2023
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