Theoretical study on reaction kinetics of CH3NO and H/CH3 radicals

Current work presents a theoretical investigation on the reaction kinetics of CH3NO and H/CH3 radicals. The potential energy surfaces are determined at the DLPNO-CCSD(T)/CBS(T-Q)//M08-HX/ma-TZVP level of theory. The advanced MS-CVT/SCT method is used to compute the rate constants of important channels, while the pressure effect on the effective rate constants is also explored using the RRKM/ME method. Kinetic calculations suggest that the radical addition to the N atom is nearly exclusive and dominates the reactions CH3NO + H/CH3. Besides the major bimolecular products CH3 and HNO, more attention should be paid to the combustion chemistry subset of stable adduct intermediates.