碳团簇奇偶性研究

STUDY ON THE ODD-EVEN PROPERTY OF CARBON CLUSTERS

用Ｈｃｋｅｌ－Ｈｕｂｂａｒｄ理论，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（Ｃｎ，）的π电子体系能量Ｅｎ。两相邻团簇的能量差△Ｅｎ＝｜Ｅｎ－Ｅｎ－１｜与ｎ的关系显示出与实验相符合的奇偶性质，从而揭示出碳团簇的奇偶性与该类团簇的π电子体系有关。

In this article,the Hlickel-Hubbard apporoximate method has been used to investigate the odd-even property of linear carbon clusters.The electron energies E.of the x-bonding systems are calculated. The variation of nE.(△En = |En- En-1| ) versus n shows satisfactory agreement with the experimental results.