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A quantum dynamics study of a polyatomic combustion reaction accurately considering all its internal degrees of freedom is presented. The thermal rate constants for the O(3P)+CH4(X 1A1)→OH(X 2Π)+CH3(X 2A2″) reaction is calculated and compared to experimental and approximate theoretical results. Good agreement with experiment is found and the reliability of some of the approximate approaches is confirmed.
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Huarte-Larrañaga et al. (2002) studied this question.
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