Relatively Selective Production of the Simplest Criegee Intermediate in a CH4/O2 Electric Discharge: Kinetic Analysis of a Plausible Mechanism.

@article{Nguyen2015RelativelySP,
  title={Relatively Selective Production of the Simplest Criegee Intermediate in a CH4/O2 Electric Discharge: Kinetic Analysis of a Plausible Mechanism.},
  author={Thanh Lam Nguyen and Michael K. McCarthy and John F. Stanton},
  journal={The journal of physical chemistry. A},
  year={2015},
  volume={119 28},
  pages={7197-204}
}
High -accuracy coupled cluster methods in combination with microcanonical semiclassical transition state theory are used to investigate a plausible formation mechanism of the simplest Criegee intermediate in a CH4/O2 discharge experiment. Our results suggest that the Criegee intermediate is produced in a three-step process: (i) production of methyl radical by cleavage of a C-H bond of CH4; (ii) association of methyl radical with molecular oxygen to form a vibrationally excited methyl peroxy… CONTINUE READING

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