Theoretical Study on the Reaction Mechanism of H₂O₂ with N₂O

Greenhouse effect has been received more and more attention in the field of environment protection recently. N₂O is an important geenhouse effect gas, whose effect is 206 times stronger than that of CO₂. Some researches show that beacuse of coupling relationship and competition effect between different trace gases, other trace gases can affect N₂O's life and ozone's depletion speed in the atmosphere. In order to give an instructive theoretical reference to experimental researchers, AMI molecular orbital methods using the restricted Hartree-Fock (RHF) calculation have been applied to investigate the mechanism of the reaction of H₂O₂ with N₂O. The results show that this is a multi-step reaction. Along the reaction path there are two transition states, one internal rotational barrier and two intermediates. The step from Re to IM1 is the rate-controlling step, whose activation energy is 323.04 kJ · mol^-1. The whole reaction is exothermic, with the heat of formation equals to -147.67 kJ · mol^-1.