Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9577918 | Chemical Physics Letters | 2005 | 15 Pages |
Abstract
High-level ab initio calculations of the potential energy surface for the F(2P)+CH3(X2A2â³) reaction show that the CH3F intermediate can be formed without a barrier and then dissociate via four product channels, including FÂ +Â CH3, HFÂ +Â CH2(1A1), H2Â +Â CHF, and HÂ +Â CH2F. RRKM and transition state theories have been applied to compute rate constants and branching ratios of the FÂ +Â CH3/CH2Â +Â HF/CHFÂ +Â H2/CH2FÂ +Â H products at various collision energies and temperatures. HÂ +Â CH2F are predicted to be the major reaction products (except at low temperatures) followed by H2Â +Â CHF. The H abstraction mechanism leading to HFÂ +Â CH2(3B1) over a low, 1.4Â kcal/mol, barrier is also important at high collision energies and temperatures.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Ling Wang, Vadim V. Kislov, Alexander M. Mebel, Xueming Yang, Xiuyan Wang,