本文基于球Gauss键函数建立了一个新的双原子键的三中心模型。这个模型的特点是:由球Gauss键函数描写的键电荷的电量,相对于不同的观测点具有不同的量值;而键电荷的位置由变分法确定。文中利用这个模型以及两个基本假定导出了体系总能量、键解离能、键矩、力常数和场梯度等重要物理量的理论公式,所得计算值同实测值基本相符。 In this paper, we establish a new three-center model of diatomic bonds based on Gaussian function. The characteristic of this model is that the charge of the key charge described by the Gaussian function of the sphere has different magnitudes with respect to different observation points, and the position of the key charge is determined by the variational method. In this paper, we use this model and two basic assumptions to deduce the theoretical formulas of the important physical quantities such as total energy, bond dissociation energy, bond moment, force constant and field gradient. The calculated values ​​basically agree with the measured values.