On the stability of the one-electron bond

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Abstract
Binding in a system Z(A)Z(B)e- consisting of two nuclear centres with positive charges Z(A), Z(B) (and infinite mass) and one electron is studied as a function of Z(A) and Z(B). Critical charge parameters separating the regime of stable, metastable, and unstable binding are defined and determined for the electronic ground state of the system. The metamorphosis of the involved potential energy curves and the behavior of other bond properties for varying charges is investigated and interpreted (e.g., as bifurcation effect). This includes an analysis of the electronic charge distribution and the arising electrostatic forces. In addition, the stability problem for vibrational motion in a given potential energy curve (associated with the H-2+ molecular ion), but varying nuclear mass is treated. Our results are based on ab initio calculations having an accuracy superior to all comparable previous data for the Z(A)Z(B)e- system. The qualitative aspects of the exhibited stability scenario are not restricted to one-electron systems, but can be expected as also being of relevance for more general situations in molecular stability.

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