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- Title
Electronic and ionization spectra of 1,1-diamino-2,2-dinitroethylene, FOX-7.
- Authors
Borges, Itamar
- Abstract
Singlet, triplet and ionized states of the energetic molecule 1,1-diamino-2,2-dinitroethylene, known as FOX-7 or DADNE, were investigated using the symmetry-adapted-cluster configuration interaction (SAC-CI) ab initio wave function. The 20 computed singlet transitions, with 2 exceptions, were bright. The most intense singlet transitions were of the n→π type-typical of molecules having nitro groups. Fast intersystem crossing (ISC) from the 1A, 2A and 8A bright singlet transitions is possible. Other feasible ISC processes are discussed. The computed singlet and ionization spectra have similar features when compared to nitramide and N,N-dimethylnitramine molecules, which have only a nitro group. The ionization energies of the first 20 states have differences in comparison with Koopmans' energy values that can reach 3 eV. Moreover, the character of the first ionized states, dominated by single ionizations, is not the same when compared with the character resulting from application of Koopmans' theorem.
- Subjects
IONIZATION (Atomic physics); DIAMINO amino acids; AB initio quantum chemistry methods; MOLECULAR dynamics; NITRAMIDE
- Publication
Journal of Molecular Modeling, 2014, Vol 20, Issue 3, p1
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-014-2095-x