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Theoretical investigation of the N2O5 reversible arrow reversible arrow NO2+NO3 equilibrium by density functional theory and ab initio calculations

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UNSPECIFIED (2000) Theoretical investigation of the N2O5 reversible arrow reversible arrow NO2+NO3 equilibrium by density functional theory and ab initio calculations. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2 (4). pp. 847-852. ISSN 1463-9076.

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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.

Item Type: Journal Article
Subjects: Q Science > QD Chemistry
Q Science > QC Physics
Journal or Publication Title: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Publisher: ROYAL SOC CHEMISTRY
ISSN: 1463-9076
Official Date: 2000
Dates:
DateEvent
2000UNSPECIFIED
Volume: 2
Number: 4
Number of Pages: 6
Page Range: pp. 847-852
Publication Status: Published

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