应用ABEEMσπ模型确定大分子体系的电荷分布

以密度泛函理论(DFT)和电负性均衡原理为基础，明确处理了双键的结构，发展建立原子一键电负性均衡方法中的σπ模型(ABEFMσπ).本模型将双键划分为一个σ键区域和四个π键区域(每个双键原子各有2个π键区域)，其中，σ电荷中心位于两成键原子之间共价半径之比处；π电荷中心垂直于双键所在平面，置于双键原子上下两侧.本文给出分子中各部分有效电负性的精密公式，以及参数确定方法.并应用该方法简捷快速地计算了C

Determination of chargeDistributions in Large Organic and Biological Molecules by the ABEEM

On the basis of density functional theory and electronegativityequalization principle, we developed an atom-bond electronegativity equalization method plus on model (ABEEMσπ), which considers the struchue of double bond for the first time. In this model the double bond is partitioned into one σ bond region and four π bond regions. The atom_bond electronegativity equalization method plus on model is then proposed for the calculation of change distribution and change polarization in large molecules. It has been shown that the results of change distribution in large molecules obtained by ABEEMσπ model agree with those obtained by abinitio method verywell. All of these indicate that ABEEMσπ model is reasonable and reliable.