Chemical Physics Letters, Vol.339, No.1-2, 117-124, 2001
Ah initio calculations of the potential energy surface for the reaction N(D-2)+CH3F
The extensive potential energy surface for the reaction of N(D-2) and CH3F has been studied using the G2MP2 level of theory. The calculations reveal that the reaction will lead to the intermediate trans-CH3NF firstly, which subsequently decomposes and isomerizes to products. Based on the present ab initio potential energy surface, the production channel, CH2NF + H is the most feasible. The minimum-energy path is analyzed by an intrinsic reaction coordinate calculation.