Quantum Chemistry Study on the Reaction Mechanism of CO with OH

In this paper, B3LYP method was performed to study the reaction mechanism of CO with OH radical. The geometries of reactants, intermediates, transition states and products were optimized by B3LYP method at the 6-311++G(d,p) level. Intermediates and transition states were confirmed by the results of vibration analyses. Transition states were further confirmed by the IRC calculation results. G3 method was performed to compute the energies. From the results, one can see that the CO+OH reaction has two pathways, which are (1)CO+OHIM1TS1CO2+H;(2)CO+OHIM1TS2IM2TS3CO2+H. Comparing the two pathways' activation energies, one can also find that the main reaction pathway is CO+OH IM1TS2IM2TS3CO2+H.