Stress Tensor of the Hydrogen Molecular Ion
Abstract
The electronic stress tensor of the hydrogen molecule ion H2+ is investigated for the ground state (sigmag 1s) and the first excited state (sigmau* 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.
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