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On the dissociation of N6 into 3 N2 molecules

Published inChemical physics letters, vol. 320, no. 5-6, p. 518-522
Publication date2000
Abstract

The dissociation of the hypothetical system N[6] into three N[2] molecules has been studied using multiconfigurational second order perturbation theory (CASSCF/CASPT2) aided by a preliminary study using the density functional (DFT) approach. A concerted transition state with C[2] symmetry has been found between the most stable linear diazide form of N[6] and three N[2] molecules. The computed barrier is 28.7 kcal/mol (CASPT2) and 17.4 kcal/mol (DFT), respectively.

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GAGLIARDI, Laura et al. On the dissociation of N6 into 3 N2 molecules. In: Chemical physics letters, 2000, vol. 320, n° 5-6, p. 518–522. doi: 10.1016/S0009-2614(00)00281-5
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ISSN of the journal0009-2614
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