Abstract
The extensive potential energy surface for the reaction of N( 2 D) and CH 3F has been studied using the G2MP2 level of theory. The calculations reveal that the reaction will lead to the intermediate trans-CH 3NF firstly, which subsequently decomposes and isomerizes to products. Based on the present ab initio potential energy surface, the production channel, CH 2NF+H is the most feasible. The minimum-energy path is analyzed by an intrinsic reaction coordinate calculation.
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