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



Oscar Ariel Paredes Mellone, Dimosthenis Sokaras, Trevor Willey, Michael Nielsen, John Vinson


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 (≈ 10 K) we suppress the radiation damage and enable the acquisition of reliable experimental spectra in excellent agreement with the theory. Overall, we demonstrate the high sensitivity of the recently available state-of-the-art X-ray Raman spectroscopy capabilities in characterizing the electronic structure of high explosives. At the same time, the high accuracy of the theoretical approach may enable reliable identification of intermediate structures upon rapid chemical decomposition during detonation. Considering the increasing availability of X-ray free-electron lasers, such a combined experiment-theory approach paves the way for time-resolved dynamic studies of high explosives under detonation conditions.
Scientific Reports


Paredes Mellone, O. , Sokaras, D. , Willey, T. , Nielsen, M. and Vinson, J. (2022), Investigating the electronic structure of high explosives with x-ray Raman spectroscopy, Scientific Reports, [online],, (Accessed April 24, 2024)
Created November 14, 2022, Updated December 2, 2022