title: Ultrafast X-ray Scattering from Molecules.
abstract: 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 included in the total expansion of the molecular wave function. Overall, the calculated scattering signals correlate closely with the dynamics of the molecule.
authors.affiliation: EaStCHEM, School of Chemistry, University of Edinburgh , David Brewster Road, Edinburgh EH9 3FJ, United Kingdom.
authors.forename: Adam
authors.initials: A
authors.lastname: Kirrander
authors.affiliation: EaStCHEM, School of Chemistry, University of Edinburgh , David Brewster Road, Edinburgh EH9 3FJ, United Kingdom.
authors.forename: Kenichiro
authors.initials: K
authors.lastname: Saita
authors.affiliation: School of Chemistry, University of Leeds , Leeds LS2 9JT, United Kingdom.
authors.forename: Dmitrii V
authors.initials: DV
authors.lastname: Shalashilin