密度泛函理论下的分子总体电负性与调和平均电负性的关系

Relationship Between the Global and Harmonic Mean Electronegativities for a Molecule in Density Functional Theory

根据密度泛函理论定义的有效原子电负性，讨论了分子中总体电负性与调和平均电负性之间的关系，得到了调和平均电负性非常接近于总体电负性的结论，同时，说明了两者相似的原因，并对一系列分子给出了它们的数值比较．

The relationship between the global and harmonic electron-egativities is discussed,based on the effective atomic electronegativity which is defined in terms of density functional theory. It is demonstrated why the harmonic mean electromegativity is fairly close to the global one and a numerical comparison of them is given for a series of molecules.