The electronic structure of bis-cyclopentadienyl zirconium dihalides studied by CNDO/2-TM method

Acta Chimica Sinica ›› 1983, Vol. 41 ›› Issue (8): 680-691. Previous Articles Next Articles

Original Articles

CNDO/2法计算二茂锆卤化物的电子结构

陶家洵;徐光宪;黎乐民

北京大学化学系

发布日期:1983-08-15

The electronic structure of bis-cyclopentadienyl zirconium dihalides studied by CNDO/2-TM method

TAO JIAXUN;XU GUANGXIAN;LI LEMIN

Published:1983-08-15

Abstract

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

CLC Number:

O621.16

Cite this article

TAO JIAXUN;XU GUANGXIAN;LI LEMIN. The electronic structure of bis-cyclopentadienyl zirconium dihalides studied by CNDO/2-TM method[J]. Acta Chimica Sinica, 1983, 41(8): 680-691.

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CNDO/2法计算二茂锆卤化物的电子结构

The electronic structure of bis-cyclopentadienyl zirconium dihalides studied by CNDO/2-TM method

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