Theoretical study of the reactions of nitrogen dioxide with hydrogen and methyl peroxides

Abstract

Four channels for HOOH + NO2 system and eight channels for CH3OOH + NO2 system were explored by the MP2 level of theory. Energies for all species were evaluated at the CCSD(T) theory. The rate coefficients calculated using CVT theory including the small curvature tunneling (SCT) correction agreed well with the available value. The results showed that the three channels to produce HNO2, trans-HONO and cis-HONO proceeded simultaneously for the same H-abstraction from HOOH or CH3OOH by NO2, and the H-abstraction from hydroperoxyl to produce cis-HONO was the dominant channel at the temperature less than 1000 K.