Ultrafast X-ray Scattering from Molecules

Ultrafast X-ray Scattering from Molecules.

We present a theoretical framework for the analysis of ultrafast X-ray scattering experiments using nonadiabatic quantum molecular dynamics simulations of photochemical dynamics. A detailed simulation of a pump-probe experiment in ethylene is used to examine the sensitivity of the scattering signal to simulation parameters. The results are robust with respect to the number of wavepackets includ...

X-Ray Scattering and Fluorescence from Atoms and Molecules

Ultrafast x-ray-induced nuclear dynamics in diatomic molecules using femtosecond x-ray-pump–x-ray-probe spectroscopy

C. S. Lehmann,1,* A. Picón,1,† C. Bostedt,1,2 A. Rudenko,3 A. Marinelli,4 D. Moonshiram,1 T. Osipov,4 D. Rolles,3,5 N. Berrah,6 C. Bomme,5 M. Bucher,1,4 G. Doumy,1 B. Erk,5 K. R. Ferguson,4 T. Gorkhover,4 P. J. Ho,1 E. P. Kanter,1 B. Krässig,1 J. Krzywinski,4 A. A. Lutman,4 A. M. March,1 D. Ray,4 L. Young,1,7 S. T. Pratt,1 and S. H. Southworth1 1Argonne National Laboratory, Argonne, Illinois 60...

Ultrafast X-ray Diffraction Theory

Time-resolved X-ray diffraction patterns can be inverted to obtain photoinduced dynamics without resorting to additional and often unknown information (e.g., potential energy surfaces), as required in optical probe experiments. In order to interpret ultrafast X-ray diffraction measurements, we consider several time scales in X-ray experiments involving elastic versus inelastic scattering, quant...

X-ray Scattering from PHELIX Plasmas

Warm dense matter (WDM) is a regime where neither classical plasma physics nor condensed matter models are applicable. In the former this is because of the effects of strong coupling and degeneracy and the breakdown of the statistical averaging necessary for the Debye screening model. In the latter it is because the temperature at solid density is greater than a small fraction of the Fermi temp...