“原子轨道杂化”不具有真实物理性,仅是理论计算中所采用的近似方法。它把定域电子对键的概念和原子、分子中电子的波动模型统一了起来。人们可以把“原子轨道的杂化”想象为电子密度的移动。不同的杂化方式,实际上就是电子密度的移动在方向上与程度上的差异。SP″杂化指数概念提供了一种非常简单、非常有用的描述共价键的理论模型,此外,由于杂化轨道可以明显地改善迭代过程的收敛性,所以在SCF计算中,也非常有用。因此,从理论上来计算杂化便显得很有价值。本文试图讨论杂化指数及其与分子性质的关系,并介绍计算杂化指数的半经验方法。一、杂化指数及其与分子性质的关系 “Atom orbital hybridization” does not have real physical properties, and is only an approximate method used in theoretical calculations. It unifies the notion of a localized electron-pair and the model of atom fluctuations in the molecule. One can imagine “hybridization of atomic orbits” as a shift in electron density. Different hybrid methods, in fact, is the electronic density of the movement in the direction and extent of the difference. The concept of SP "hybrid index provides a very simple and very useful theoretical model for describing covalent bonds. In addition, it is also very useful in SCF calculation because the hybrid orbit can obviously improve the convergence of the iterative process. Therefore, it is very valuable to calculate the hybridization theoretically.This paper attempts to discuss the hybrid index and its relationship with the molecular properties, and introduces the semi-empirical method to calculate the hybrid index.First, the hybrid index and its molecular nature relationship