Quantum Chemistry Study on the Reaction Mechanism of CH Radical and NO

Density function theory(DFT) and ab initio molecular orbital method were performed to investigate the mechanism of the reaction of CH and NO.Geometries and harmonic frequencies of reactants,intermediates,transition states and products were investigated at B3LYP method with 6-311++G(d,p) basis sets.To obtain more precise energy information,G3 method was used in the final single-point energy calculation.Intermediates and transition states were confirmed by the results of vibration analysis.The research revealed that the reaction products were HO+CN,O+HCN,H+CNO,H+NCO,N+HCO and NH+CO.Comparatively,the reaction pathway:CH+NO→IM6(cis)→TS8(cis-trans)→IM7(trans)→TS9→N+HCO was the main pathway and its activation energy was 144.6 kJ/mol.All calculated results are consistent with the experimental data,which indicates that the present results are credible.