应用原子-键电负性均衡方法计算镉(Ⅱ)配合物的电荷分布

Calculation of charge distribution in Cadmium(Ⅱ) complexes by using ABEEM model

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.

Based on the density functional theory and electronegativity equalization principle, the ABEEM σ-π parameters of atoms and bonds in the model were determined by applying the atom-bond electronegativity equalization σ-π model, i.e. ABEEM σ-π model, and using a separated program through a large number of quantum chemistry calculations with the linear regression and least-square optimization. By employing these parameters, the charge distributions of cadmium （Ⅱ） complexes were calculated. The ABEEM σ-π charge distributions is well relevant to those of the quantum chemistry method, and the linear-correlation coefficient are between 0.93-0. 99. This validates further the rationality and reliability of the ABEEM σ-π model, and widened the ABEEM σ-π model＇s application of transition element in the fifths period.