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在以密度泛函理论和电负性均衡原理为基础的原子-键电负性均衡方法的σ-π模型(ABEEMσ-π)中,利用最小二乘法并结合自编程序,通过大量的量子化学计算拟合确定了氢、氮、氧、硫、氯以及镉(Ⅱ)等各种类型的原子及相关化学键区域的ABEEMσ-π参数.将这些参数应用到研究镉(Ⅱ)配合物的电荷分布,结果显示由ABEEMσ-π模型计算的电荷分布与量子化学计算结果有很好的一致性,线性相关系数在0.93~0.99之间.进一步验证了ABEEMσ-π模型的合理性和可靠性,发展了该模型在第五周期过渡金属中的应用.
In the σ-π model (ABEEMσ-π) of the atom-bond electronegativity equalization method based on the density functional theory and the electronegativity equalization principle, the least square method and the self-programmed program are used to calculate the σ- Calculated and fitted to determine the ABEEMσ-π parameters of various types of atoms such as hydrogen, nitrogen, oxygen, sulfur, chlorine and cadmium (Ⅱ) and related chemical bond regions. These parameters were applied to study the charge distribution of cadmium (Ⅱ) , The results show that the charge distribution calculated by the ABEEMσ-π model is in good agreement with the quantum chemical calculation results and the linear correlation coefficient is between 0.93 and 0.99. The rationality and reliability of the ABEEMσ-π model are further verified The application of this model in the fifth cycle of transition metals.