Electronic structure of peroxide-based explosives

The vertical, valence ionization energies for three peroxide based explosives: triacetone triperoxide (TATP), hexamethylene triperoxide diamine (HMTD) and diacetone diperoxide (DADP) have been calculated (as free molecules) using high-level ab initio coupled-cluster method: IP-EOM-CCSD. The calculat...

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Bibliographic Details
Published in:Journal of electron spectroscopy and related phenomena 2024-09, Vol.275, p.147475, Article 147475
Main Author: Novak, Igor
Format: Article
Language:English
Subjects:
Electronic structure
Energetic materials
HOMO-LUMO gaps
Peroxides
Photoelectron spectra
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Summary:The vertical, valence ionization energies for three peroxide based explosives: triacetone triperoxide (TATP), hexamethylene triperoxide diamine (HMTD) and diacetone diperoxide (DADP) have been calculated (as free molecules) using high-level ab initio coupled-cluster method: IP-EOM-CCSD. The calculated vertical, valence ionization energies were used to simulate UV photoelectron spectra. Our results, especially 1st ionization energies are discussed together compared with previous results on adiabatic energies. The variations of vertical ionization energies were rationalized by the analysis of the electronic structure of PBEs. The valence electronic structures depend on the number, type and position of peroxide groups. HOMO-LUMO gaps and the influence of electronic structures on explosive properties were also discussed. •Electronic structures of peroxides.•Simulated UV photoelectron spectra of peroxides in the gas phase.•Relationship between the electronic structures and explosive properties.
ISSN:0368-2048
DOI:10.1016/j.elspec.2024.147475