引言 有机分子中官能团之间相互作用的研究是一个重要课题。Hoffmann提出Throughspace(T-s)和Through-Bond(T-B)相互作用叫,将分子轨道的相互作用分成直接和间接两种,对讨论分子的物理化学性质,研究定域(半定域)分子轨道间的相互作用是很重要的。T-S相互作用是分子轨道间的重叠引起的直接相互作用;T-B相互作用是两个分子轨道通过第三个轨道的传递而发生的间接相互作用。分子轨道相互作用的大小一般用等效轨道的能 Introduction The study of the interaction between functional groups in organic molecules is an important topic. Hoffmann proposed that the interaction between Throughspace (Ts) and Through-Bond (TB) is called direct or indirect interaction of molecular orbital. We discuss the physico-chemical properties of molecules and study the relationship between localized (semi-localized) molecular orbital Interaction is important. The T-S interaction is a direct interaction caused by the overlap between molecular orbitals; the T-B interaction is an indirect interaction that occurs when two orbital orbits pass through the third orbit. The size of molecular orbital interaction is generally equivalent to the orbital energy