Theoretical investigation of the N2O5 reversible arrow reversible arrow NO2+NO3 equilibrium by density functional theory and ab initio calculations
Year: 2026
Type: article
Abstract: Equilibrium geometries and transition states for the equilibrium N(2)O(5)reversible arrow reversible arrow NO2 + NO3 (1) and for the reaction NO2 + NO3 --> NO + O-2 + 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(O-2)... ONO, which can then yield NO2 + NO + O-2.
Source: University of Warwick
Author: No author provided
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7221127456
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