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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100～1600K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.
Based on the calculation of the reaction between NH radical and ozone O3 by quantum chemistry, the change of thermodynamic quantities and equilibrium constants of NH3 and O3 in the temperature range of 100 ~ 1600K were studied by using statistical thermodynamic method. The Eyring transition with Wigner correction State theory was used to calculate the activation thermodynamic quantities, reaction rate constants and frequency factors of two different reaction channels at different temperatures. The results show that the reaction channel I not only has a strong spontaneous reaction but also has a great influence on the kinetics On the more easy to achieve response.