Title of article
Ab initio calculations of the potential energy surface for the reaction N(2D)+CH3F
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 ,
Issue Information
روزنامه با شماره پیاپی سال 2001
Pages
8
From page
117
To page
124
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.
Journal title
Chemical Physics Letters
Serial Year
2001
Journal title
Chemical Physics Letters
Record number
1775716
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