XVII. Spatial Partitioning of Charge Density

Quantitative indices of a molecular charge distribution are provided by the values of volume integrals of the deformation density times a set of appropriate sampling functions. These integrals may, for example, represent the net charges in particular atomic or bond regions. A sharing function derived from the promolecule density defines a general partitioning of any molecule into bonded‐atom fragments, whose net charges and multipole moments determine the electrostatic properties of the molecule. Expressions are available for estimating the experimental accuracy of such indices but they are not easy to evaluate nor very reliable.