高等学校化学学报 ›› 1986, Vol. 7 ›› Issue (10): 937.

• 研究论文 • 上一篇    下一篇

自洽场分子轨道法中π体系的分离

陈志行   

  1. 中山大学化学系
  • 收稿日期:1985-05-10 出版日期:1986-10-24 发布日期:1986-10-24

Separation of π-System in SCF-MO Methods

Chen Zhixing   

  1. Department of Chemistry, Zhongshan University, Guangzhou
  • Received:1985-05-10 Online:1986-10-24 Published:1986-10-24

摘要: 论述了从自洽场分子轨道法数据中分离出π轨道的原则,提出用π共振积分能贡献EπR以衡量π成键性。所提供的数据表明乙烷的C—C键带少量π键成分,且与丙烯和丁二烯在π体系上相似。提供了π体系分离的算法细节。

Abstract: The principles of the separation ofπ-system in SCFMOmethods arc described.The π-resonance integral contribution to energy is proposed as a measure of π-bonding.It is indicated by the π-rcsonance integral contributions and other data of π-system that the C-Cbond in ethane is not a pure single bond but has a small amount of π-bonding The data showing the resemblance of ethane and propylene to butadiene are presented.The details of the algorithm for separating π-system arc presented.

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