以密度泛函理论和电负性均衡原理为基础 ,将体系的单电子密度分割为原子的单电子密度和键的单电子密度 ,得到了分子总能量、分子中原子以及键的有效电负性的表达式 .基于这些表达式 ,提出了直接计算体系的总能量和体系中电荷分布的新方法 .此模型比其他电负性均衡方法更合理 .对大量分子的总能量和电荷分布所进行的计算结果表明所提出的原子 键电负性均衡模型是可行的 ,可以应用于确定各类生物和有机大分子的总能量和电荷分布 ,给出较EEM和MEEM模型更近于从头计算的结果 Based on the theory of density functional theory and electronegativity equalization, the single electron density of the system is divided into the single electron density of the atom and the single electron density of the bond to obtain the total energy of the molecule, the effective electronegativity of the atoms in the molecule and the bond Based on these expressions, a new method of directly calculating the total energy of the system and the charge distribution in the system is proposed, which is more reasonable than other methods of electronegativity equalization. The total energy and charge distribution of a large number of molecules The calculated results show that the proposed model of atomic bond electronegativity equilibrium is feasible and can be applied to determine the total energy and charge distributions of various biological and organic macromolecules. The results are closer to ab initio calculations than the EEM and MEEM models