碳原子和离子团簇奇偶性的研究

STUDYES ON THE ODD-EVEN PROPERTY OF CARB ON ATOMIC AND IONIC CLUSTERS

本文用Huckel-Hubbard方法,考虑多电子体系的组态相互作用,计算出线性碳原子和离子团簇（Gn,Cn±）的π电子体系能量En。两相邻原子簇的能量差△EN=|En-En-1|与n的关系显示出与实验相符合的奇偶性质。由于条件的限制,只计算到n为6的碳原子和离子团簇,然后利用电子结构图,外推出n为7和8的原子和离子团簇的π电子能量。所得结果也定性显示出团簇的奇偶性。此外,我们还利用Dv—Xα方法进行对比计算,并讨论了计算结果。

In this article, the Huckel-Hubbard approximate method has been used to investigate the oddeven property of linear carbon clusters. The electron energies E_n of the Π-bonding systems are calculated. The variation of △E_n(△E_n= | E_n - E_(n-1) |) versus n shows satisfactory agreement with the experimental results. In addition, the total energies of the lineat carbon clusters are calculated by using DV-X_(?) methos. The results show nearly the same odd-even property as obtained under Huckel-Hubbard approximation.