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Citation: Liu u-Sheng, Song Xing-Fu, Yu Jian-Guo, Qian Xu-Hong. Theoretical Study on the Reaction Mechanism of H₂O₂ with N₂O[J]. Acta Physico-Chimica Sinica, ;2001, 17(06): 491-495. doi: 10.3866/PKU.WHXB20010604 shu

Theoretical Study on the Reaction Mechanism of H₂O₂ with N₂O

1.
School of Resource and Environmental Engineering, East China University of

Received Date: 17 November 2000
Available Online: 15 June 2001

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, AM1 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.
- AM1;N₂O;Reaction mechanism;Quantum chemistry
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Theoretical Study on the Reaction Mechanism of H2O2 with N2O

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通讯作者: 陈斌, bchen63@163.com

Theoretical Study on the Reaction Mechanism of H₂O₂ with N₂O