A reinvestigation of the kinetics and the mechanism of the CH3C(O)O2 + HO2 reaction using both experimental and theoretical approaches.

@article{Crne2006ARO,
  title={A reinvestigation of the kinetics and the mechanism of the CH3C(O)O2 + HO2 reaction using both experimental and theoretical approaches.},
  author={Jean-Paul Le Cr{\^a}ne and Marie-Th{\'e}r{\`e}se Rayez and J C Rayez and Eric Villenave},
  journal={Physical chemistry chemical physics : PCCP},
  year={2006},
  volume={8 18},
  pages={2163-71}
}
The kinetics and the mechanism of the reaction CH(3)C(O)O(2)+ HO(2) were reinvestigated at room temperature using two complementary approaches: one experimental, using flash photolysis/UV absorption technique and one theoretical, with quantum chemistry calculations performed using the density functional theory (DFT) method with the three-parameter hybrid functional B3LYP associated with the 6-31G(d,p) basis set. According to a recent paper reported by Hasson et al., [J. Phys. Chem., 2004, 108… CONTINUE READING