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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E~(πR)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。
The principle of separating π orbit from self - consistent field orbitals data is discussed. It is proposed that π - resonance integral can contribute E ~ (πR) to measure π - bond. The data provided shows that ethane C-C bond with a small amount of π bond components, and with propylene and butadiene in the π system similar. The algorithm of π system separation is provided.