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2015 | OriginalPaper | Buchkapitel

Photoionization Spectra and Ionization Potentials of Energetic Molecules

verfasst von : Itamar Borges Jr., Elmar Uhl

Erschienen in: Frontiers in Quantum Methods and Applications in Chemistry and Physics

Verlag: Springer International Publishing

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Abstract

We examine theoretically photoionization processes of molecules component of explosives having at least one explosophore group NO₂. We review previous results obtained for the nitramide, N,N-dimethylnitramine and 1,1-diamino-2,2-dinitroethylene (FOX-7 or DADNE) molecules and present new results for the two conformers of nitromethane. A systematization of the results is given. The calculations employed the Symmetry-Adapted-Cluster Configuration Interaction (SAC-CI) ab initio wave function and the monopole approximation to compute photoionization cross sections. Assignments of the ionization bands are provided. The overall agreement between computed spectra, ionization potentials and experiment is very good. We show that the SAC-CI ionization potentials are far superior when compared with Koopmans theorem values and much closer to experimental values.

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Titel: Photoionization Spectra and Ionization Potentials of Energetic Molecules
verfasst von: Itamar Borges Jr.
Elmar Uhl
Verlag: Springer International Publishing
Buch: Frontiers in Quantum Methods and Applications in Chemistry and Physics
Print ISBN: 978-3-319-14396-5

Electronic ISBN: 978-3-319-14397-2

Copyright-Jahr: 2015
DOI: https://doi.org/10.1007/978-3-319-14397-2_9

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