Abstract / Description of output
Simulations of non resonant ultrafast x-ray scattering from a molecular wave packet in H2 are used to examine and classify the components that contribute to the total scattering signal. The elastic component, which can be used to determine the spatio-temporal structural dynamics of the molecule, is found to also carry a strong signature of a diabatic electrontransfer. The inelastic component,frequently assumed to be constant,is found to change with the geometry of the molecule. A coherent mixed component due to interferences between diﬀerent inelastic transitions is identiﬁed and shown to provide a direct probe of transient electronic coherences.