Acta Phys. -Chim. Sin. ›› 2003, Vol. 19 ›› Issue (10): 974-977.doi: 10.3866/PKU.WHXB20031019

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Thermodynamic and Kinetic Investigations on NH＋O3→ONH＋O2 Reaction

Si Wei-Jiang;Zhuo Shu-Ping;Ju Guan-Zhi   

  1. School of Chemical Engineering, Shandong University of Technology, Zibo　255093; State Key Laboratory of Coordination Chemistry, Nanjing University, Nanjing　210093
  • Received:2003-04-04 Revised:2003-06-23 Published:2003-10-15
  • Contact: Zhuo Shu-Ping E-mail:zhuosp@sdut.edu.cn

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Abstract: Based on quantum chemical calculation, the thermodynamic data and equilibrium constant of the NH＋O3→ONH＋O2 reaction are calculated using the statistical theory at 100～1600 K. On the basis of Eyring transition state theory with Wigner correction, the activation thermodynamic data, rate constant, and frequency factors of both reaction channels are obtained from 100 to 1600 K. The results show that, compared to reaction channel II, reaction channel I of the reaction between active free radical NH and ozone O3 is not only spontaneous but also easy to take place kinetically.

Key words: NH active free radical, Ozone O3, Thermodynamic and kinetic investigations