Quantum Chemistry Study on the Reaction Mechanism of CH_2O and H

Density function theory was performed to study the reaction mechanism of the reaction of CH_2O with H. The geometric configurations of reactants, intermediates, transition states and products were optimized by B3LYP method at 6-311++G(3df,3pd) level. The energies of stationary points along the pathway were calculated at CCSD(T) level. Intermediates and transition states were confirmed by the results of vibrational analysis. From the results of the reaction mechanism of the reaction of CH_2O with H, one can see that the reaction of CH_2O+H has three pathways and several steps. Comparing the three pathways' activation energies, one can find that the pathway CH_2O+H→TS6→CHO+H_2 is the main reaction pathway and CHO radical and H_2 are the main products, which is in good agreement with experimental results.