CS2与O(3P)反应机理的理论研究

用密度泛函理论的B3LYP方法在6-311 G(d,p)水平上研究了基态氧原子O(3P)与CS2的反应机理.优化了所有反应物、过渡态、中间体和产物的构型,频率分析表明所有过渡态有且仅有一个虚频率,并用IRC进一步确认了过渡态.为了得到更可靠的能量值,在G3B3水平下进行了各驻点的能量校正.研究表明,该反应有4条反应通道,其中有两条是主要反应通道,它们均得到能量最低产物SC和SO.计算结果与实验结果一致.

Theoretical Study on the Mechamism of the Reaction of O(3p) with CS2

By means of the density functional theory(DFT) method,the reaction mechanism of the reaction of O(()~3P) with CS_2 was studied at the B3LYP/6-311 G(d,p) level.The geometric configurations of reactants,intermediates,transition states and products were fully optimized.Reactants,intermediates and products were confirmed by the results of vibrational analyses and transition states were verified by the vibrational analysis and IRC calculations.G3B3 method was performed in order to gained the more credible energy data of stationary points along the pathways.On the basis of the results of the reaction mechanism of the reaction of O(()~3P) with CS_2,the study shows that the reaction includes four reaction channels,two of them are the majors.The products of the reaction of CS_2 O(()~3P) are CS and SO.Our calculated results are in good agreement with the experimental values.