Photoionization Spectra and Ionization Potentials of Energetic Molecules

被引：2
|
作者：
Borges, Itamar, Jr. [1 ,2 ]
Uhl, Elmar [1 ,2 ]
机构：
[1] Inst Mil Engn, Dept Quim, BR-22290270 Rio De Janeiro, Brazil
[2] Inst Mil Engn, Programa Pos Grad Engn Def, BR-22290270 Rio De Janeiro, Brazil
来源：
FRONTIERS IN QUANTUM METHODS AND APPLICATIONS IN CHEMISTRY AND PHYSICS | 2015年 / 29卷
关键词：
Photoionization; Ionization Potential; Energetic materials; Koopman's theorem; Excited states; ab initio wave function; SAC-CI; SYMMETRY-ADAPTED-CLUSTER; WAVE-FUNCTION; PHOTOELECTRON-SPECTRA; EXCITED-STATES; AB-INITIO; ELECTRONIC-STRUCTURE; IONIZED STATES; DECOMPOSITION; EXPANSION; NITRAMIDE;
D O I：
10.1007/978-3-319-14397-2_9
中图分类号：
O69 [应用化学];
学科分类号：
081704 ;
摘要：
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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页码：147 / 158
页数：12
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