摘要
用量子化学从头计算方法 ,在HF/6- 31++G 水平研究了臭氧与NH三线态活性自由基反应的微观机理 ,优化得到反应物、过渡态、中间体和产物的几何构型。用MP2 /6- 31++G //HF/6- 31++G 方法计算能量 ,同时进行零点能校正。研究结果表明 :NH三线态活性自由基与O3反应首先生成稳定中间体HNO3,然后中裂解生成HNO和O2 。
The reaction mechanism of the triplet-state NH+O 3→HNO+O 2 has been studied by using ab initio MO method. The geometries of reactants, transition state, intermediate and products have been optimized with HF/6-31++G** basis set and verified by frequency analysis. The single point calculation of the species have been performed by Mller-Plesset Perturbation theory up to 2nd order. The zero-point energies are also corrected, the results show that the reaction molecules combine with each other first to form an energy-enriched intermediate, followed by decomposition of the intermediate to give HNO and O 2.
