A computational study of the reaction of the FO radical with H2

The reaction of the fluorine oxide radical, FO, with molecular hydrogen, H2 has been studied using ab initio molecular orbital methods. The heat of reaction is found to be 3.0±2 kcal mol−1 with an activation barrier of 17.4±2 kcal mol−1 using quadratic configuration interaction theory with single and double excitations with triple corrections [QCISD(T)]. Atmospheric implications of the results are discussed.

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