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Effect of Halogenation on the Mechanism of the Atmospheric Reactions between Methylperoxy Radicals and NO. A computational Study

โœ Scribed by Kosmas, Agnie M.; Salta, Zoi; Lesar, Antonija

Book ID
125981455
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
522 KB
Volume
113
Category
Article
ISSN
1089-5639

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The energetics of the reactions of FO radicals with methane is examined using ab initio molecular methods. The best estimate of the heat of reaction mzO is 4.2 f 2 kcal mol -' and AiY$ is 16.1+ 2 kcal mol -' calculated at the QCISD(T) /6-311+ +G( 2df, 2p) level of theory. The atmospheric implication