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本文应用修正的双原子键三中心静电模型及其有关物理参量表达式，拟合了有效键电荷稠度与键的力常数和特征频率之间的关系；建立了偶极矩、核四极矩偶合常数中的场梯度及晶体非线性光学系数的近似理论表达式。验证表明，利用修正模型键电荷稠度与键的力常数或特征频率关联式所得计算结果较原模型相应关联式的计算结果更接近实验值；偶极矩等物理量表达式的理论计算结果与相应实验值符合较好。
In this paper, the modified three-center electrostatic model of diatomic bond and its related physical parameter expression are used to fit the relationship between the effective bond charge consistency and the bond force constant and the characteristic frequency. The dipole moment, the quadrupole moment coupling Approximate Theoretical Expression of Field Gradient and Nonlinear Optical Coefficient of Crystals in Constant. The results show that the calculated results of the correlative formulas of the force constants and the bond force constants or eigenfrequencies are closer to the experimental values than the correlative equations of the original model. The theoretical calculation results of the dipole moments and other physical quantities are similar to the corresponding experiments Value in line with better.