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Ab initio study of hydrazoic acid - I. The ground state: HN3(1 A′)

par Liévin, Jacques ;Breulet, Jacques ;Verhaegen, Georges
Référence Theoretica chimica acta, 52, 1, page (75-88)
Publication Publié, 1979-03

Article révisé par les pairs

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Résumé :

SCF and CI calculations were carried out on the ground1 A′ state of HN3. The equilibrium geometry and vibration frequencies were computed. The results point to a planar structure (group Cs) but to a non-linear (170 °) N-N-N conformation. The calculated vibration frequencies are in fair agreement with experimental assignments. The dissociation path of the molecule to NH and N2 products was investigated and compared to the isoelectronic reaction of diazomethane. The dissociation energy of hydrazoic acid is estimated to be about -8 kcal/mole, with a potential barrier to dissociation of about 30 kcal/mole. © 1979 Springer-Verlag.