Theoretica chimica acta

, Volume 44, Issue 2, pp 129–138

Bonded-atom fragments for describing molecular charge densities

  • F. L. Hirshfeld
Original Investigations

DOI: 10.1007/BF00549096

Cite this article as:
Hirshfeld, F.L. Theoret. Chim. Acta (1977) 44: 129. doi:10.1007/BF00549096


For quantitative description of a molecular charge distribution it is convenient to dissect the molecule into well-defined atomic fragments. A general and natural choice is to share the charge density at each point among the several atoms in proportion to their free-atom densities at the corresponding distances from the nuclei. This prescription yields well-localized bonded-atom distributions each of which closely resembles the molecular density in its vicinity. Integration of the atomic deformation densities — bonded minus free atoms — defines net atomic charges and multipole moments which concisely summarize the molecular charge reorganization. They permit calculation of the external electrostatic potential and of the interaction energy between molecules or between parts of the same molecule. Sample results for several molecules indicate a high transferability of net atomic charges and moments.

Key words

Electron density Bonded atoms Populations Dipole moments 

Copyright information

© Springer-Verlag 1977

Authors and Affiliations

  • F. L. Hirshfeld
    • 1
  1. 1.Department of Structural ChemistryWeizmann Institute of ScienceRehovothIsrael

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