Corpus ID: 99619114

Theoretical Study on Reaction Mechanism of Ethylene with Ozone

@inproceedings{Lai2003TheoreticalSO,
  title={Theoretical Study on Reaction Mechanism of Ethylene with Ozone},
  author={Li Lai},
  year={2003}
}
Ab initio MP2 method has been employed to study the Criegee reaction mechanism of ethylene with ozone at 6311++G** base sets level, to optimize the geometric configurations of reactants, products, intermediates, and transition states. Energies of various reaction compounds have been calculated using QCISD(T) method at 6311++G** base sets level, and vibrational analysis has been performed. The results show that the Criegee reaction mechanism of ethylene with ozone is reliable, but CH2CH… Expand