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100～1600K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 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.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2003年第10期974-977,共4页
Acta Physico-Chimica Sinica
基金
国家自然科学基金(20173027)资助项目
关键词
热力学
动力学
NH活性自由基
臭氧
O3
化学反应
NH active free radical, Ozone O_3, Thermodynamic and kinetic investigations
