E. Martinez-nunez et al., Product energy distributions for the four-center HF elimination from 1,1-difluoroethylene. A direct dynamics study, CHEM P LETT, 348(1-2), 2001, pp. 81-88
Product energy distributions (PEDs) were computed on the four-center HF eli
mination from 1,1-difluoroethylene by using direct trajectory calculations.
The vibrational and rotational populations of HF obtained with a quasi-cla
ssical normal mode/rigid rotor excitation model compare very well with the
experimental results. Also, the translational energy distributions obtained
with an efficient microcanonical sampling (EMS) at the barrier are in exce
llent accord with experiment and do not substantially change as the excitat
ion energy increases. (C) 2001 Elsevier Science B.V. All rights reserved.