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arXiv · 1904.01299

Spherically confined H$_2^+$: $^2Σ_g^+$ and $^2Σ_u^+$ states

Gaia Micca Longo·Savino Longo·Domenico Giordano
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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$^2Σ_g^+$) and the first excited state (A$^2Σ_u^+$), 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 $^2Σ_g^+$ and $^2Σ_u^+$ 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.

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Gaia Micca Longo, Savino Longo, Domenico Giordano. 2019-04-02. Spherically confined H$_2^+$: $^2Σ_g^+$ and $^2Σ_u^+$ states. https://doi.org/10.1088/0031-8949%2F90%2F2%2F025403

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