The Ring-Closing Reaction of Cyclopentadiene Probed with Ultrafast X-ray Scattering
Not Available
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Engineering topics
Simmermacher, Mats
Publications and source records attributed to Simmermacher, Mats.
The contribution of Compton ionization to ultrafast x-ray scattering
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.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Towards high-resolution X-ray scattering as a probe of electron correlation
We demonstrate that X-ray scattering can be used as a probe of electron–electron correlation.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗