The stockholder partitioning concept

Accordingly, each atom is assigned a fraction of the charge density at a point proportional to its investment in the promolecule density at that point. This is the basis of the stockholder concept. We note that Eq. (6.3) can be reformulated as 

Once the partitioning has been accomplished, net atomic charges, atomic electrostatic moments, and other physical properties are obtained by straightforward integration using the expectation value expression 

Net atomic charges based on the stockholder partitioning of theoretical densities for a number of linear molecules containing N, C, and H are listed in Table 6.1. For these molecules, the charge transfer between atoms is relatively small. Much larger values are obtained for more electronegative atoms, such as oxygen and fluorine bonded to carbon atoms. 

The stockholder recipe partitions the density according to each atom s contribution to the promolecule density. The partitioned fragment distributions 

TABLE 6.1 Net Charges q (e) from the Stockholder Partitioning. Charges in the Second Row are from a Discrete Boundary Partitioning by Politzer (1971) and Politzer and Reggio (1972) 

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