On the dissociation of N 6 into 3 N 2 molecules

Laura Gagliardi, Stefano Evangelisti, Vincenzo Barone, Björn O. Roos

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The dissociation of the hypothetical system N6 into three N2 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 C2 symmetry has been found between the most stable linear diazide form of N6 and three N2 molecules. The computed barrier is 28.7 kcal/mol (CASPT2) and 17.4 kcal/mol (DFT), respectively.

Original languageEnglish (US)
Pages (from-to)518-522
Number of pages5
JournalChemical Physics Letters
Issue number5-6
StatePublished - Apr 14 2000

Bibliographical note

Funding Information:
This work was partially supported by Ministero dell'Università e della Ricerca Scientifica, (MURST), the French `Centre National de la Recherche Scientifique' (CNRS), and the Swedish Natural Science Research council (NFR).


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