Mechanism and dynamics of the CH2OH+O2 reaction

Quantum mechanical calculations using B3LYP functional and the CBS-QB3 approach are used to determine the critical points on the potential energy surface for the reaction of CH2OH with O2, and RRKM-Master Equation calculations are used to follow the time history of the intermediates. The HOCH2OO radical is bound by 35.8 kcal/mole and the barrier for the stabilized adduct forming a CH2OHO2 complex is only 13.6 kcal/mole. At 298 K in 760 Torr of N2, the chemically activated HOCH2OO that does not promptly fall apart to reactants will be entirely transformed to CH2O+HO2 within 50 ps.