Mechanistic and dynamic investigations for multi-channel reaction of CH3O2+NO

Abstract: All species involving the reaction system of CH3O2+NO→CH3O+NO2 have been optimized extensively using gaussian94 package at the B3LYP/6-311++G** level, and four singlet and two triplet intermediates, three singlet and a triplet transition states were found in gas phase. The overall profile of potential energy surface was drawn out. By vibrational mode analysis and population analysis we found that a singlet channel CH3O2+NO→TS3→IM4→CH3O+NO2 and a triplet channel CH3O2+NO→3IM1→3TS1→3IM1→CH3O+NO2 are energetically most favorable. [Copyright &y& Elsevier]