An ab initio study on the reaction of CH and NO2. II. Mechanism of the reaction

The reaction of methylidyne radical with molecule NO2 was studied theoretic ally by using MP2 (FULL)/6 - 31G(d) and QCISD (T)/6 - 31G(d). The reaction paths were found both for the formation of intermediates and the dissociati on of some intermediates to form the products. The energies and structures of important intermediates and transition states were reported for the firs t time. The reaction path was followed from the transition state both to th e reactant and the product direction by using the intrinsic reaction coordi nate (IRC) method. By thermodynamic and mechanic analysis, the main reactio n path channel was detected, the main products were found, and branching ra tio was calculated, which was in good agreement with the experimental resul ts.