Theoretical study of the anharmonic effect on the main reactions in the combustion mechanism of methanol

The harmonic and anharmonic rate constants, kinetic and thermodynamic parameters of the important reactions of the combustion mechanism of CH3OH are calculated from 300 K to 4000 K. Furthermore, the effect of pressure and tunneling effect are considered in this paper. The calculations indicate that the bimolecular reaction exhibits a particularly obvious anharmonic effect than the unimolecular reaction. The calculated anharmonic rate constants are more in line with other theoretical or experimental results. In summary, these calculations complement the basic database of methanol, thereby improving the accuracy of the combustion reaction mechanism.