HONO与HCl反应的量子化学研究

Theoretical Study of Reaction Between HONO and HCl

用量子化学密度泛函理论(DFT)和四次组态相互作用(QC ISD(T)),对HONO与HC l的反应进行了研究。在B3LYP/6-311G**计算水平上,优化了反应势能面上各驻点的几何结构。在QC ISD(T)/6-311G**水平上计算了单点能量。确定了反应机理,HONO与HC l反应主要生成产物为C lNO+H2O。

By means of the density functional theory （ DFT ） and QCISD（T ） method, the reaction between HONO and HCl is studied. The geometries of the reactants, the transition states, and the products are completely optimized at the B3LYP/6- 311G^＊＊ computational levels. The reliable energies are also computed by employing the quadratic CI calculation at the QCISD（T）/6-311G^＊ ＊ level. In view of energies, the channel of forming the products CINO ＋ H2O is more favorable. The mechanism of the reaction is confirmed.