自洽场分子轨道法中π体系的分离

Separation of π-System in SCF-MO Methods

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