DFT study on the reaction mechanism of OClO+NO→ClO+NO_2

The reaction mechanism of OClO+NO→ClO+NO_2 has been studied using density functional theory.The geometries of reactants,transition states,intermediates and products have been optimized by the B3LYP/6-31+G~* basis set and verified by frequency analysis.The results show that the reaction is multi-channel and exothermic.It may proceed on singlet and triplet potential energy surface.OClO and NO can react by an addition-elimination mechanism to form product ClO+NO_2.In view of energy,the singlet channel is more favorable than the triplet one.The reaction heat is 149.130 kJ/mol.