partial atomic charges

https://doi.org/10.1351/goldbook.11482
Charges assigned to atoms, arising from the uneven distribution of electrons in bonds, that are used to calculate intermolecular interaction energy or to characterize the charge distribution of a molecule.
Notes:
  1. The charges can be derived from quantum chemical population analyses, fitted dipole moments or electrostatic potentials, spectroscopic data, or from partitioning electron density.
  2. There is no firm theoretical basis for the assignment of partial atomic charges, hence there is no "correct" one.
Source:
PAC, 2016, 88, 239. (Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)) on page 251 [Terms] [Paper]
Citation: 'partial atomic charges' in IUPAC Compendium of Chemical Terminology, 5th ed. International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. https://doi.org/10.1351/goldbook.11482 RIS BibTex EndNote
Div. VIITextXMLJSON