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A computational study of the reaction between FO radicals and methane

✍ Scribed by Joseph S. Francisco; Yi Su

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 492 KB
Volume: 215
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85696-l

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✦ Synopsis

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 of this activation energy is discussed.

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