用原子价轨道平均能估算分子中原子电荷的方法

A Method of Estimating Atomic Charges in Molecular by Average Energies of the Atomic Valence Orbitals

本文报道一种新的分子中原子电荷的计算方法,其结果与大多数文献值接近.

This paper proposes a new method of estimating Atomic charges in molecular and its results is in good agreement with many literature data.