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Ab Initio Study of the Mechanism and Thermochemistry of the Atmospheric Reaction NO + O 3 → NO 2 + O 2

✍ Scribed by Peiró-García, Julio; Nebot-Gil, Ignacio


Book ID
127038848
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
296 KB
Volume
106
Category
Article
ISSN
1089-5639

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Ab initio study of the mechanism of the
✍ Julio Peiró-García; Ignacio Nebot-Gil 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 146 KB 👁 1 views

## Abstract The atmospheric reaction NO~2~ + O~3~ → NO~3~ + O~2~ (1) has been investigated theoretically by using the MP2, G2, G2Q, QCISD, QCISD(T), CCSD(T), CASSCF, and CASPT2 methods with various basis sets. The results show that the reaction pathway can be divided in two different parts at the M

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## Abstract The deviation of the NH~2~ pseudo‐first‐order decay Arrhenius plots of the NH~2~ + O~3~ reaction at high ozone pressures measured by experimentalists, has been attributed to the regeneration of NH~2~ radicals due to the subsequent reactions of the products of this reaction with ozone. A