Electronic ground state of 2N2O+

Abstract

On the basis of INDO SCF MO calculations, it is predicted that there is a bent configuration of the ground state of ²N₂O⁺(²A″) some 306 kJ mol^–1 more stable than the previously studied linear (²Π) configuration. The energy barrier separating the two states is calculated to be 220 kJ mol^–1. The existence and height of the barrier explains why only linear N₂O⁺ is observed in u.v. spectroscopy, and the existence of a stable triangular state explains why the mass spectrum of ¹⁴N¹⁵NO contains a significant amount of ¹⁴NO⁺.