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采用密度泛函理论中的B3LYP方法研究了气相中过渡金属La在二、四重态势能面上催化C_2H_4的反应机理。全参数优化了二、四重态势能面上各个驻点的几何构型,同时对过渡态进行了频率分析,使用内禀反应坐标(IRC)方法验证了过渡态的准确性,通过AIM理论和NBO分析方法对主要的驻点进行了键分析,并对~2IM1、~2IM3进行了态密度分析。结果表明,La与C_2H_4的反应存在两种可能的路径,反应在二重态势能面上进行且均为放热反应。键分析表明初始复合物中La与C_2H_4分子之间为共价作用。
The B3LYP method in density functional theory (DFT) was used to study the reaction mechanism of transition metal La in the gas phase catalyzed by C_2H_4 on the potential fields of the second and the fourth qubits. All parameters optimize the geometrical configurations of each stagnation point on the potential field of the second and the quaternary states. At the same time, the frequency of the transition state is analyzed, and the accuracy of the transition state is verified by the intrinsic reaction coordinate (IRC) method. AIM and NBO The analysis method has carried on the key analysis to the main stagnation point, and has carried on the density of state analysis to ~ 2IM1, ~ 2IM3. The results show that there are two possible routes for the reaction of La with C_2H_4, and the reactions are all on the exponential surface of the doublet state and are exothermic reactions. The key analysis shows that there is covalent interaction between the La and C_2H_4 molecules in the initial complex.