화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.104, No.42, 9535-9541, 2000
Theoretical study of the CF2=CH2 -> HF+CF CH reaction
The stationary points for the four-center HF elimination reaction from the CF2=CH2 molecule have been obtained at different levels of ab initio (MP2, CISD, and MCSCF) and DFT calculations. The computed barrier heights are in good agreement with the experimental activation energy. The reaction path for this reaction has been traced and the coupling between the reaction coordinate and normal modes analyzed along it. The rate coefficients have been calculated for the temperature range 1000-1500 K using the canonical variational transition state theory. The calculated rate coefficients show good agreement with the experimental results.