Ab initio kinetics of gas phase decomposition reactions.

  title={Ab initio kinetics of gas phase decomposition reactions.},
  author={Onise Sharia and Maija M. Kuklja},
  journal={The journal of physical chemistry. A},
  volume={114 48},
The thermal and kinetic aspects of gas phase decomposition reactions can be extremely complex due to a large number of parameters, a variety of possible intermediates, and an overlap in thermal decomposition traces. The experimental determination of the activation energies is particularly difficult when several possible reaction pathways coexist in the thermal decomposition. Ab initio calculations intended to provide an interpretation of the experiment are often of little help if they produce… CONTINUE READING