Ab initio chemical kinetics for N ₂ reaction with singlet and triplet CH ₂ radicals

The kinetics and mechanism for the reaction of singlet and triplet CH2 with N2 have been investigated by ab initio calculations with rate constant prediction. The potential energy surfaces of the reactions have been calculated by single-point calculations at the CCSD(T)/6-311+G(3df, 2p) level based on geometries optimized at the B3LYP/6-311+G(3df, 2p) level. The rate constants for the primary product channels in the temperature range of 300-3000 K are predicted by variational transition state and RRKM theories. The branching ratios of the primary product channels are also predicted. Our predicted rate constants, and product branching ratios for the reactions may be employed for combustion kinetic modeling applications.