Computational study of the kinetics and mechanisms for the HCO + O3 reaction.

@article{Lee2014ComputationalSO,
  title={Computational study of the kinetics and mechanisms for the HCO + O3 reaction.},
  author={Chen-Chi Lee and Mei-Ya Lin and Yu-Huan Lu and Hsin-Tsung Chen},
  journal={The journal of physical chemistry. A},
  year={2014},
  volume={118 19},
  pages={3395-401}
}
The mechanisms of radical-molecule reactions between HCO (formyl radical) and O3 (ozone) have been investigated by using BH&HLYP and QCISD methods with the 6-311++G(3df,2p) basis set. The energetics have been refined with CCSD(T) and QCISD(T) theoretical approaches with the same basis set based on the geometries calculated at the QCISD method. The intermediates of hydrogen-bonded complexes and the critical transition states are also examined with the multireference methods. Two possible… CONTINUE READING