THE RELATIVISTIC PSEUDOPOTENTIAL MCSCF CALCULATIONS FOR SOME LOW-LYING STATES OF TiCI_2

The fragments such as TiCl2 are encountered in the study of the reaction mechanism about organometallic complexes and clusters. It is of significanoce to study the metastables for the investigation of the reaction mechanism and the synthesis of a new type of clusters and organometallic complexes. Hoffmann and his co-workers developed isolobal analogue theory and proved it by using EHMO and other qualitative methods. However, in

BX_4^-(X=H,F,Cl,Br,I)的相对论赝势从头算研究(Ⅲ)

本文应用相对论赝势ab initio的方法,系统地研究了三卤化硼与卤素负离子反应生成的四卤化硼负离子的几何结构,并预测了BX_4^-(X=cl,Br,I)的键长。计算了该系列的稳定化能,得出稳定性顺序为BH_4^->>BF_4^->>BCl_4^->BBr_4^->BI_4^-。分析其电子结构得出,该系列分子的成键主要通过硼和卤素的σ轨道作用。