Stress Tensor of the Hydrogen Molecular Ion

TL;DR

This paper investigates the electronic stress tensor of H₂⁺ in ground and excited states, revealing how eigenvalues and eigenvectors relate to chemical bonding and spatial energy distribution.

Contribution

It provides an exact analysis of the stress tensor for H₂⁺, linking eigenvalues to bonding characteristics and mapping energy density distributions.

Findings

Eigenvalues and eigenvectors correlate with chemical bonding features.

Spatial energy distribution highlights stabilization and destabilization regions.

Exact wave functions enable precise stress tensor analysis.

Abstract

The electronic stress tensor of the hydrogen molecule ion H_2^+ is investigated for the ground state (sigma_g 1s) and the first excited state (sigma_u^* 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.