Author/Authors :
Zhou، نويسنده , , Xiaoguo and Yu، نويسنده , , Shuqin and Li، نويسنده , , Jiang and Sheng، نويسنده , , Zhenyu and Zhang، نويسنده , , Limin and Ma، نويسنده , , Xingxiao، نويسنده ,
Abstract :
The extensive potential energy surface for the reaction of N(2D) 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.
