Theoretical Mechanism Study on the Reaction of FOO Radical with NO

Abstract EN

The mechanism for the reaction of radical FOO with NO was investigated theoretically.

The electronic structure information for the singlet potential energy surfaces (PES) was obtained at the MP2/6-311+G(2df) level of theory, and the single-point energies were refined by the CCSD(T)/6-311+G(2df) level.

The rate constants as well as the pressure and temperature dependence of various product channels for the reaction are predicted.

The calculated results show that starting from the energy-rich intermediate F O O N O t p (IM1), at room temperature 298 K and at 1 Torr, FNO is the exclusive product which is consistent with the experimental results.

The present results will be useful to gain a deep insight into the reaction mechanism of FOO + NO reaction.