Comment on “Electron Density Analysis for the H2+System Confined by Hard Walls: The Chemical Bond under Extreme Conditions” [Ann. Phys. (Berlin) 2019,531, 1800476

Abstract

AbstractThe numerical results of Hernandez‐Esparza et al. demonstrate that the maximum electron density of the H2+molecule confined by hard walls is sometimes displaced away from the nuclei of the molecule. It is here shown analytically that hard confinement can significantly change the ground state electron density. For the free system, the electronic energyE(without the internuclear repulsion term) is strongly negative for all internuclear distancesR, while for a system under tight confinement, a critical point of QTAIM type (3,−3) occurs whenE> 0.