关键词: 卤化物, 计算, 微分重叠全忽略近似, 电子结构, 金属茂络合物, 分子轨道理论, 锆络合物

In the present investigation, the electronic structure of bis-(π-cyclopentadienyl)-zirconium dihalides has been studied using a modified CNDO/2 method. Pople's CNDO/2 program was revised by splitting of the atomic s, p, and d subshells. The electronegativities, bonding parameters β\m\ and the STO exponents δ\m\ for Zr and other atoms were estimated and selected as summarized. The energy levels of MO were calculated

Key words: HALIDE, CALCULATION, CNDO APPROXIMATION, ELECTRONIC STRUCTURE, METALLOCENES, MOLECULAR ORBITAL THEORY, ZIRCONIUM COMPLEX