On the dissociation of N 6 into 3 N 2 molecules

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

doi:10.1016/S0009-2614(00)00281-5

On the dissociation of N ₆ into 3 N ₂ molecules

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

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

45 Scopus citations

Abstract

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 language	English (US)
Pages (from-to)	518-522
Number of pages	5
Journal	Chemical Physics Letters
Volume	320
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(00)00281-5
State	Published - 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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AU - Evangelisti, Stefano

AU - Barone, Vincenzo

AU - Roos, Björn O.

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