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Electronic and ionization spectra of 1,1-diamino-2,2-dinitroethylene, FOX-7

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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 nO→π type—typical of molecules having nitro groups. Fast intersystem crossing (ISC) from the 11A, 21A and 81A 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.

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Acknowledgments

I thank the Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq), Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES), Faperj (the State Agency of Rio de Janeiro for funding research) and the Brazilian Army, for supporting this research.

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  1. Departamento de Química, Instituto Militar de Engenharia, Praça General Tibúrcio, 80, 22290-270, Rio de Janeiro, Brazil

    Itamar Borges Jr.

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  1. Itamar Borges Jr.
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Correspondence to Itamar Borges Jr..

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This paper belongs to Topical Collection 9th European Conference on Computational Chemistry (EuCo-CC9)

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Borges, I. Electronic and ionization spectra of 1,1-diamino-2,2-dinitroethylene, FOX-7. J Mol Model 20, 2095 (2014). https://doi.org/10.1007/s00894-014-2095-x

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