Contribution of Coulomb explosion to form factors and mosaicity spread in single particle X-ray scattering

Abstract

The Coulomb explosion of the octamer water cluster has been studied employing time-dependent density functional theory explicitly accounting for the laser field and thus not imposing any constraint on the interaction between the laser pulse and the cluster. We focus on the effects of electron density changes in the system under high-intensity (10¹⁶ and 10¹⁵ W cm⁻²) soft X-ray laser pulses and their fingerprint in the reciprocal space, namely the ultrafast changes in X-ray diffuse scattering signals in k-space (in the investigated k-space range from 10⁻³ up to 10 Å⁻¹). The present simulations indicate that diffusional components in X-ray intensity changes propagate from low reciprocal resolution (resembling the small-angle X-ray scattering regime) to very high resolution (the wide-angle X-ray scattering regime) during the Coulomb explosion process.