Spherically confined H${}_2^{+}$: ${}^2{\Sigma }_g^{+}$ and ${}^2{\Sigma }_u^{+}$ states

Abstract

The molecular ion H${}_2^{+}$ is studied under strong confinement conditions produced by a spherical barrier centered in the gravity center of the molecule. Results for the potential curves are obtained by diffusion Monte Carlo methods for the ground state (X${}^2{\Sigma }_g^{+}$) and the first excited state (A${}^2{\Sigma }_u^{+}$), and reported as functions of the internuclear distance d for different values of the confinement radius. Results show that the compressed state corresponding to both ${}^2{\Sigma }_g^{+}$ and ${}^2{\Sigma }_u^{+}$ present deep minima in their potential curves, due to the increased space for electron wave-functions when the protons are displaced from the barrier surface.

6 pages, 3 figures, 24 bibliographic references

Cited by in corpus (1)

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