物理化学学报 >> 2003, Vol. 19 >> Issue (10): 974-977.doi: 10.3866/PKU.WHXB20031019

研究简报 上一篇    下一篇

NH+O3→ONH+O2反应热力学和动力学研究

司维江;禚淑萍;居冠之   

  1. 山东理工大学化学工程学院,淄博 255049; 南京大学配位化学国家重点实验室,南京 210093
  • 收稿日期:2003-04-04 修回日期:2003-06-23 发布日期:2003-10-15
  • 通讯作者: 禚淑萍 E-mail:zhuosp@sdut.edu.cn

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

摘要: 在量子化学对NH自由基与臭氧O3反应计算的基础上,应用统计热力学方法研究了100~1600 K温度范围内NH和O3反应过程的各热力学量的变化及平衡常数,用经Wigner校正的Eyring过渡态理论计算了不同温度下该反应两不同反应通道的活化热力学量、反应速率常数及频率因子.计算表明,相对于反应通道II,反应通道I不仅有很强的反应自发性,而且在动力学上也是较容易实现的反应.

关键词: NH活性自由基, 臭氧O3, 热力学及动力学研究

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