偶极子
任意性
力矩(物理)
人口
电荷(物理)
化学
原子物理学
约束(计算机辅助设计)
键偶极矩
跃迁偶极矩
物理
基准集
Atom(片上系统)
计算化学
分子物理学
量子力学
密度泛函理论
数学
几何学
人口学
嵌入式系统
社会学
哲学
语言学
计算机科学
作者
Laijin Tian,Feiwu Chen
标识
DOI:10.1142/s0219633612500113
摘要
Charge preservation is a necessary condition in population analysis. However, one such constraint is not enough to solve the arbitrariness involved in the population analysis such as Hirshfeld population. This arbitrariness results in too small Hirshfeld charges and poor reproducibility of molecular dipolar moments. In this article, the preservation of the molecular dipole moment is imposed upon the Hirshfeld population analysis as another constraint to improve the original Hirshfeld charges. In the scheme each atomic dipolar moment defined by the deformation density is expanded as contributions from all atoms in the molecule. The corresponding correction charges are then accumulated for each atom together with the original Hirshfeld charge as the predicted charge. All computed charges are generally larger than Hirshfeld charges, independent of basis set, and have very good electrostatic potential reproducibility and high correlation with the charges derived from the electrostatic potential fitting.
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