众所周知,L.Pauling在三十年代提出的原子轨道杂化,就是指孤单原子在形成分子的过程中不同原子轨道的混杂。混杂后所得的原子轨道称为杂化轨道。应用轨道重叠的方法研究分子结构时,原子轨道的杂化具有特别重要的意义。它是解释分子的几何构型,偶极矩,力常数及键矩等分子性质的有力工具。此外,在分子轨道理论的计算中,也应用杂化轨道。因此,原子轨道的杂化是个重要的概念。由于研究原子轨道的杂化需要一些群论的 As we all know, L.Pauling put forward in the thirties atomic orbital hybridization, refers to the lonely atom in the process of forming molecules mixed with different atomic orbits. The resulting mixed orbit is called a hybrid orbit. The application of orbital overlap method to study the molecular structure, atomic orbital hybridization of particular importance. It is a powerful tool to explain the molecular properties such as molecular geometry, dipole moment, force constant and bond moment. In addition, hybrid orbitals are also used in the calculation of molecular orbital theory. Therefore, hybridization of atomic orbits is an important concept. Some group theory is needed due to the study of the hybridization of atomic orbits