Corpus ID: 100875845

A Quantum Chemistry Study on the Mechanism of the Reaction Between NH and O_3

@inproceedings{Lai2000AQC,
  title={A Quantum Chemistry Study on the Mechanism of the Reaction Between NH and O\_3},
  author={Li Lai and T. An},
  year={2000}
}
The mechanism of the reaction NH +O3→HNO +O2 has been studied by density functional theory (DFT) at the B3LYP method and 6 - 31+ +G** level. The geometries of reactants, transition states, intermediates and products have been optimized and verified by frequency analysis. The relative single - point energies of the B3LYP/6 - 31 + + G* * structures have been calculated at the QCISD(T)/6 - 31 + + G* * level. The zero- point energy(ZPE) corrections were obtained. The results show that there are two… Expand