顺式聚乙炔中导电载流子的PPP法研究

The Study of Conductive Carrier in Cis-polyacetylene with PPP Method

顺式聚乙炔是一维有机导体,双极化子是其导电载流子的主要形式。本文用量子化学的PPP法讨论了双极化子的稳定构型,得到了较好的结果。

The cis-polyacetylene is a sort of organic conductor, and the bipolaron is its main con- ductive carrier. In this paper, we calculate the stable configuration of the bipolaron with PPP method, and gain a good result.