Download FY 2001 Highlights - University of Minnesota

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 + CH3  CH2OH + CH4
CH3OH + HO2  CH3O + HOOH
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.