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Computational Chemical Dynamics of Complex Systems

Computational Chemical Dynamics of Complex Systems. University of Minnesota. Transition states for reactions of alcohols with the hydroperoxyl and methyl radicals. CH 3 OH + HO 2  CH 2 OH + HOOH. CH 3 OH + HO 2  CH 3 O + HOOH. CH 3 OH + CH 3  CH 2 OH + CH 4.

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Computational Chemical Dynamics of Complex Systems

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  1. Computational Chemical Dynamics of Complex Systems University of Minnesota Transition states for reactions of alcohols with the hydroperoxyl and methyl radicals CH3OH + HO2 CH2OH + HOOH CH3OH + HO2  CH3O + HOOH CH3OH + CH3  CH2OH + CH4 CH3OH + CH3  CH3O + CH4 We tested several high-quality quantum chemical methods for the thermochemistry and barrier heights of the above reaction systems, and we found that the explicitly correlated CCSD(T)-F12b/jul-cc-pVTZ method is very accurate at a cost that is affordable even for larger systems. [I. M. Alecu and D. G. Truhlar, to be published] This work was supported by the Combustion Energy Frontier Research Center of the U.S. DOE, by a computational grand challenge grant from Environmental Molecular Sciences Laboratory, and by MN Supercomp. Inst.

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