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中文摘要：
应用密度泛函理论和电负性均衡原理，发展原子-键电负性均衡模型（ABEEM），利用最小二乘法拟合和优化了价态电负性和硬度参数，并利用这些参数计算了一些金属钛菁配合物的电荷分布，计算结果可以和从头算结果相媲关．
英文摘要：
Based on density functional theory and electronegativity equalization principle,the valence-state electronegativity and hardness parameters of atoms and bonds in the model were determined by applying an atom-bond electronegativity equalization. By employing these parameters,the charge distributions of a series of MPc complexes were calculated. The results of calculation may be well relevant to those from ab initio method.
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