Mutual Information in Conjugate Spaces for Neutral Atoms and Ions

Abstract

The discrepancy among one-electron and two-electron densities for diverse N-electron atomss, enclosing neutral systems (with nuclear charge Z = N) and charge-one ions (|N − Z| = 1), is quantified by means of mutual information, I, and Quantum Similarity Index, QSI, in the conjugate spaces position/momentum. These differences can be interpreted as a measure of the electron correlation of the system. The analysis is carried out by considering systems with a nuclear charge up to Z = 103 and singly charged ions (cations and anions) as far as N = 54. The interelectronic correlation, for any given system, is quantified through the comparison of its double-variable electron pair density and the product of the respective one-particle densities. An in-depth study along the Periodic Table reveals the importance, far beyond the weight of the systems considered, of their shell structure.