Investigating the electronic structure of high explosives with X-ray Raman spectroscopy.

ABSTRACT: We investigate the sensitivity and potential of a synergistic experiment-theory X-ray Raman spectroscopy (XRS) methodology on revealing and following the static and dynamic electronic structure of high explosive molecular materials. We show that advanced ab-initio theoretical calculations accounting for the core-hole effect based on the Bethe-Salpeter Equation (BSE) approximation are critical for accurately predicting the shape and the energy position of the spectral features of C and N core-level spectra. Moreover, the incident X-ray dose typical XRS experiments require can induce, in certain unstable structures, a prominent radiation damage at room temperature. Upon developing a compatible cryostat module for enabling cryogenic temperatures ([Formula: see text] 10 K) we suppress the radi

SUBMITTER: Paredes-Mellone OA 

PROVIDER: S-EPMC9663711 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature