Local correlation measures in atomic systems.
The phenomenon of electron correlation in atomic systems is examined and compared from the statistical, information theoretic, and energetic perspectives. Local correlation measures, based on the correlation coefficient, information entropies, and idempotency measure, are compared to the correlation energy density. Analysis of these local measures reveals that the chemically significant valence region is responsible for the behavior of their respective global measures in contrast to the correlation energy density which has large contributions to the correlation energy from both the core and valence regions. These results emphasize the difference in the mechanisms inherent in the different perspectives, the similarity between the statistical, information entropic, and idempotency views, and provides further evidence for the use of information theoretic based quantities in studies of electron correlation.
Guevara
Nicolais L
NL
Departamento de Química, Universidad Autónoma Metropolitana, Apartado Postal 55-534, Iztapalapa, 09340 México D.F., México.
Sagar
Robin P
RP
Esquivel
Rodolfo O
RO