高等学校化学学报

高等学校化学学报 ›› 2005, Vol. 26 ›› Issue (10): 1886.

• 研究论文 • 上一篇    下一篇

应用ABEEM模型计算铁(Ⅱ)配合物的电荷分布

肖红艳, 杨忠志   

  1. 辽宁师范大学化学化工学院, 大连116029
  • 收稿日期:2004-10-09 出版日期:2005-10-10 发布日期:2005-10-10
  • 基金资助:

    国家自然科学基金(批准号:20373021)资助.

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

XIAO Hong-Yan, YANG Zhong-Zhi   

  1. Faculty of Chemistry and Chemical Engineering,Liaoning Normal University,Dalian 116029,China
  • Received:2004-10-09 Online:2005-10-10 Published:2005-10-10

PDF (PC)

被引次数

35

摘要： 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.

关键词: 原子-键电负性均衡模型, 铁(Ⅱ)配合物, 电荷分布

Abstract: 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.

Key words: Atom-bond electronegativity equalization model(ABEEM), Iron(Ⅱ) complex, Charge distribution

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