二氯二茂锆络合物的有效势从头计算

Ab Initio Calculation of the Effective Potential of Dichloro-Zirconocene Complex

采用 Barthelat有效势价电子从头计算法 ,对二氯二茂锆络合物的电子结构进行计算 ,并获得满意的结果 .(1 )络合物的 HOMO能量为 - 1 .6744× 1 0 -1 8J,主要是由两个氯配位体的 pz轨道构成 ;LUMO的能量为 3.2 683× 1 0 -2 0 J,主要是由中心金属 Zr原子的 dxy和 dxz轨道构成 .(2 )电荷分布情况 :Zr为 1 .782 1 ;Cl(1 )和 Cl(2 )均为 - 0 .396 6,Cp(1 )和 Cp(2 )均为 - 0 .4944.(3) Zr-Cl键级为 0 .31 0 3,Zr- Cp键级为 - 0 .1 942 .

The electronic structure of dichloro zirconocene complex is calculated by adopting Barthelats ab initio calculation of the valence electron of effective potential.The following three points can be seen from the results.Firstly,the complex has an energy of -1.674 4×10 -18 J in its highest occupied molecular orbital,which is chiefly composed of p z orbital of two chlorine ligands;and an energy of 3.268 3×10 -20 J in its lowermost unoccupied mdecular orbital,which is chiefly composed of orbitals d xy and d xz of the central metallic Zr atom.Secondly,the complex has its charge distribution as follows:Zr1.7821;Cl(1)-0.3966,Cl(2)-0.3966;Cp(1)-0.4944,Cp(2)-0.4944.Finally,the complex shows its bond order as follows:Zr-Cl 0.3103,Zr-Cp-0.1942.