An ab initio study on the reaction of CH and NO2. I. Thermodynamics of thereaction

The possible products and intermediates of the title reaction were studied theoretically by means of the Gaussian - 3 model calculation. The stationer y structures and the electronic states of the reactants, products and inter mediates were found. Their energies were detected. The thermodynamics of po ssible reactions are discussed. The calculated results were in good agreeme nt with the recent experimental ones. Some of the extraordinary values were also studied by MRCISD method, and finally the discrepancies were discusse d.