Theory of ultrafast x-ray scattering by molecules in the gas phase

Mats Simmermacher, Andrés Moreno Carrascosa, Niels E. Henriksen, Klaus B. Møller, Adam Kirrander

Research output: Contribution to journalArticlepeer-review


We recast existing theory of ultrafast time-resolved x-ray scattering by molecules in the gas phase into a unified and coherent framework based on first-order time-dependent perturbation theory and quantum electrodynamics. The effect of the detection window is analyzed in detail and the contributions to the total scattering signal are discussed. This includes the coherent mixed component caused by interference between scattering amplitudes from different electronic states. A new, detailed, and fully converged simulation of ultrafast total x-ray scattering by excited H2 molecules illustrates the theory and demonstrates that the inelastic component can contribute strongly to the total difference scattering signal, i.e., on the same order of magnitude as the elastic component.
Original languageEnglish
Pages (from-to)174302
JournalThe Journal of Chemical Physics
Issue number17
Early online date4 Nov 2019
Publication statusE-pub ahead of print - 4 Nov 2019


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