Reaction of CH3O2 and HO2: Ab initio characterization of dimer structure and vibrational mode analysis for reaction mechanisms

摘要

An species involved in the multi-channel reaction of CH3O2 with HO2 have been investigated using density functional theory (DFT). The molecular geometries for various species are optimized employing the B3LYP method implementing the 6-311 + +G** basis set. The relative energies of all species are calculated at the same level theory. The results show that there are two kinds of channels: singlet and triplet. The singlet channel involves four intermediates and six transition states. The triplet channel includes two intermediates and two transition states. There are four kinds of reaction products: CH3OOH + O-1(2), CH3OH + O-3, CH4 + 2O(2), and CH3OOH + O-3(2). The vibrational mode analysis is used to elucidate the relationships of the intermediates, the transition states, and the products. The extensive investigation shows that the reaction mechanism is reliable. (C) 2005 Wiley Periodicals, Inc.