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Accurate Thermochemistry of Alcohol Reactions: Computational Dynamics Study

Explore transition states for alcohol reactions with hydroperoxyl and methyl radicals using advanced quantum chemical methods. The CCSD(T)-F12b/jul-cc-pVTZ method offers high accuracy at an affordable cost. Research supported by major grants from the U.S. DOE and MN Supercomp. Inst.

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Accurate Thermochemistry of Alcohol Reactions: Computational Dynamics Study

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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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