应用ABEEM模型计算铁(Ⅱ)配合物的电荷分布

Calculation of Charge Distribution in Iron(Ⅱ) Complexes by Using ABEEM Model

以密度泛函理论和电负性均衡原理为基础,在原子-键电负性均衡模型中,利用最小二乘法,并结合自编程序,拟合确定了氢、碳、氮、硫以及铁(Ⅱ)等各种类型的原子及相关化学键区域的参数.利用上述参数计算了一些铁(Ⅱ)配合物的电荷分布,计算结果可以和从头算结果很好地相关联.

Based on density functional theory, and electronegativity equalization principle, the parameters of atoms and bonds in the model were determined by applying an atom-bond electronegativity equalization model and using a separated program, and through linear regression and least-squares optimization. By employing these parameters, the charge distributions of iron（ Ⅱ ） complexes were calculated. The results of calculation may be well relevant to those of ab initio method.