Stress Tensor of the Hydrogen Molecular Ion

Details Stress Tensor of the Hydrogen Molecular Ion Stress Tensor of the Hydrogen Molecular Ion

2009-12-15

arxiv.org/abs/0912.2792v1

Phys. Rev. A 80, 062507 (2009)

Physics

Chemical Physics

9 pages, 4 figures

Scientific paper

10.1103/PhysRevA.80.062507

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.

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