AMOUNT OF INFORMATION PRESENT IN THE ONE-PARTICLE DENSITY-MATRIX AND THE CHARGE-DENSITY

The amount of statistical information present in the one-particle dens ity matrix and its diagonal, the charge density, is probed by comparis on of the Jaynes and Shannon entropies for molecular systems. Numerica l results show that these information entropies are not equal but that there exists a correspondence between them. The entropies are also co mpared among members of isoelectronic groups, and it is shown that the se quantities are sensitive to the chemical environment and may be use d as measures of the degree of electron delocalization or localization within a chemical system. [S1050-2947(98)01210-4].