Theoretical investigation of the N2O5⇌NO2+NO3 equilibrium by density functional theory and ab initio calculations
Abstract
Equilibrium geometries and transition states for the equilibrium N2O5⇌NO2+NO3 (1) and for the reaction NO2+NO3→NO+O2+NO2 (2) have been optimised in B3LYP/6-311G* and MP2/6-311G* calculations. The optimised geometries for N2O5 are in good agreement with experiment and previous calculations in the literature. A transition state for the decomposition of N2O5 has been located. Reaction (2) proceeds via a complex mechanism. The first step is the formation of a peroxy intermediate ONO···ONO2 that can rearrange via a high lying intermediate to ON(O2)···ONO, which can then yield NO2+NO+O2.
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