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Electron‐density delocalization in many‐electron atoms confined by penetrable walls: A H artree– F ock study
Author(s) -
RodriguezBautista Mariano,
Vargas Rubicelia,
Aquino Norberto,
Garza Jorge
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25571
Subject(s) - delocalized electron , electron , electron density , atom (system on chip) , wave function , radius , atomic physics , hydrogen atom , entropy (arrow of time) , physics , molecular physics , chemistry , quantum mechanics , computer security , computer science , group (periodic table) , embedded system
The electronic structure of several many‐electron atoms, confined within a penetrable spherical box, was studied using the Hartree–Fock (HF) method, coupling the Roothaan's approach with a new basis set to solve the corresponding one‐electron equations. The resulting HF wave‐function was employed to evaluate the Shannon entropy,S ρ , in configuration space. Confinements imposed by impenetrable walls induce decrements onS ρwhen the confinement radius, R c , is reduced and the electron‐density is localized. For confinements commanded by penetrable walls,S ρexhibits an entirely different behavior, because when an atom starts to be confined,S ρdelivers values less than those observed for the free system, in the same way that the results presented by impenetrable walls. However, from a confinement radius,S ρshows increments, and precisely in these regions, the spatial restrictions spread to the electron density. Thus, from results presented in this work, the Shannon entropy can be used as a tool to measure the electron density delocalization for many‐electron atoms, as the hydrogen atom confined in similar conditions.