F原子与臭氧和甲烷反应机理的量子化学研究

用量子化学从头计算G3和G3MP2方法研究F原子与臭氧和甲烷的反应机理。优化了反应物、产物、中间体和过渡态的几何构型，研究结果表明，F原子与臭氧之间有很强的反应活性，但F原子与甲烷之间的反应活性更强，通过比较，当F原子与臭氧和甲烷竞争反应时，F原子与甲烷之间反应优先，并合理解释了大气中Cl原子是损耗臭氧的主要化学物质，而活性更强的F原子对臭氧损耗较小的原因是F原子被甲烷消耗了。

Quantum Chemical Study on the Reaction Mechanism of Ozone and Methane with Fluorine Atoms

Ab initio calculations of the potential energy surface for the F O 3 reaction have been performed using the G3 and G3MP2 methods, which optimized the geometry configurations of reactants, products,intermediates and transition states. The results show that fluorine atoms react with ozone violently. At the same time, we have studied on the reaction mechanism of fluorine atoms with methane. According to the comparison, we can find thatfluorine atoms are prior to the reaction with methane when there are competitions between ozone and methane. Therefore, we reasonably explain why chlorine atoms play the main role of depleting ozone. The active fluorine atoms depleteless ozone, because fluorine atoms are depleted by methane.