Stress tensor of the hydrogen molecular ion

概要

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The electronic stress tensor of the hydrogen molecule ion H+2 is investigated for the ground state (σg1s) and the first excited state (σu∗1s) using their exact wave functions. A map of its largest eigenvalue and corresponding eigenvector is shown to be closely related to the nature of chemical bonding. For the ground state, we also show the spatial distribution of interaction energy density to describe in which part of the molecule stabilization and destabilization take place.