Theoretical studies on reaction of F with CH2OH radical

The potential energy surface of the reaction of F atom with . CH2OH is stud ied by ab initio MO method. The structure parameters, vibration frequencies and energy of each stationary point on its potential energy surface are gi ven. G2 (MP2, SVP) method is applied in the calculations. Results show that : firstly, the proton on the oxygen migrates to the carbon forming a methyl group and the methyl. group rotates, then one of its protons binds to the fluorine, thereby leading to the formation of HF and CH2O. The calculated e xothermic energy (455.9 kJ.mol(-1)) agrees with the experiment result (439 kJ.mol(-1)). In addition, a possible explanation for the absence of CHOH in the products, which was previously observed using IR spectroscopy, is give n.