【摘要】 用量子化学从头计算方法,在MP2/6-311G*水平研究了氧原子与二氧化氮反应机理,优化了反应物、产物、中间体和过渡态的几何结构,用QCISD(T)/6-311G*方法计算能量,同时进行零点能校正。研究结果表明,氧原子与二氧化氮之间有较强的反应活性。更多还原

【Abstract】 Ab initio calculations of the potential energy surface fro the O+NO2 O2+NO reaction have been performed using the MP2 methods. The geometry optimization of the reactants, products, intermediates and transition states were made the MP2/6-311G*level. The zero-point energies are also corrected. The results show that the O atom trends intensively to react with the NO2.更多还原