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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 |
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| Journal or Publication Title: | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | ||||
| Publisher: | ROYAL SOC CHEMISTRY | ||||
| ISSN: | 1463-9076 | ||||
| Official Date: | 2000 | ||||
| Dates: |
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| Volume: | 2 | ||||
| Number: | 4 | ||||
| Number of Pages: | 6 | ||||
| Page Range: | pp. 847-852 | ||||
| Publication Status: | Published |
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