CS与NO分子反应势能面的理论研究

应用量子化学从头计算和密度泛函理论(DFT)对CS分子和NO分子的反应机理进行了研究. 在B3LYP/6- 311G**和CCSD(T)/6-311G**水平上计算了CS分子与NO分子反应的二重态和四重态反应势能面. 计算结果表明, 二重态反应势能面中, CS分子的C端和NO的N端连接是主要的反应方式. 反应物先经过过渡态TS1, 形成具有直线结构的中间体1 (CSNO). 中间体1经过一系列异构化得到主要产物P₁ (CO＋SN). 此反应是放热反应, 反应热为－183.75 kJ/mol . 而四重态由于反应入口势垒过高, 是不重要的.

Theoretical Study on the Potential Energy Surface of the CS+ NO Reaction

The reaction mechanism of CS molecule with NO molecule was investigated by using ab initio and DFT. The doublet and quartet potential energy surface of the reaction of CS with NO were calculated at the B3LYP/6-311G** and CCSD(T)/6-311G** level. The results of the calculation show that the major re-action mode is C-atom of CS molecule connecting N-atom of NO in the doublet potential energy surface. The reactants initially form the linear intermediate 1 (CSNO) via the transition state TS1,and then interme-diate 1 takes a series of complex isomerization to the main product P1 (CO SN). The reaction process re-leases large heat which is -183.75 kJ/mol. The quartet state is unimportant because the potential barrier of reaction entrance is too high.