Quantum states of a confined hydrogen atom calculated in a basis of explicitly correlated Gaussians

Coomar, Arunima; Jones, Keith; Adamowicz, Ludwik

doi:10.1016/j.cplett.2022.139358

Chemical Physics Letters

2022

DOI: 10.1016/j.cplett.2022.139358

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Quantum states of a confined hydrogen atom calculated in a basis of explicitly correlated Gaussians

Arunima Coomar

Keith Jones

Ludwik Adamowicz

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Cited by 2 publications

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“…Many works focused on the case of the hydrogen atom, as it allows to highlight the essential aspects of the phenomenology induced by confinement [11][12][13][14][15][16][17]. Moreover, there is a great interest in the confinement of the hydrogen atom by an impenetrable sphere, promising applications in a vast range of disciplines.…”

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confidence: 99%

Static field ionization of the spherically confined hydrogen atom

Micca Longo,

Giordano,

Longo

2023

Int J of Quantum Chemistry

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The ionization of the hydrogen atom confined in a spherical potential well and subjected to a static electric field is studied, using the diffusion Monte Carlo (DMC) method. Atomic ionization within a potential well is found to be a stationary, gradual, and reversible process. The value of the electric field at the onset of ionization is of the order of 0.1 atomic units, and depends on the symmetry of the atomic wave function and on the confinement dimension. By decreasing the confinement sphere, the difference between the bound and ionized states disappears, showing that strict confinement leads to pressure ionization of the atom. The off‐center case is studied characterizing the potential energy surface (PES), and the transition between field‐induced and pressure‐induced ionization is confirmed. Except for very weak fields, the minimum of the PES is reached when the proton is in contact with the boundary of the well.

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confidence: 99%

Static field ionization of the spherically confined hydrogen atom

Micca Longo,

Giordano,

Longo

2023

Int J of Quantum Chemistry

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Shannon entropy of a particle on a conical surface

Arvizu,

Castaño,

Aquino

2024

Phys. Scr.

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In this work we solve the time-independent Schrödinger equation of a particle restricted to move on the surface of a circular cone of finite height. The energy eigenvalues, as well as the corresponding wave functions, are obtained analytically as a function of, r and ϕ, the radial distance to the apex, 0≤r≤r_0, and the angular variable around the axis of the cone. We compute the Shannon entropy of this system in both configuration and momentum space as a function of r_0 and θ_0, the angular semi-aperture of the cone. In configuration space, the Shannon entropy decreases, signaling a more pronounced localization, as either r_0 or θ_0 diminish; in momentum space, an opposite behavior happens, i.e., the Shannon entropy increases when either, r_0 or θ_0, decrease. We also compute the radial standard deviation; we find that the Shannon entropy better describes the localization-delocalization phenomena. The present results agree with those previously published for a particle confined to a circle of radius r_0, which corresponds to θ_0=π⁄2 in the present case.

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Quantum states of a confined hydrogen atom calculated in a basis of explicitly correlated Gaussians

Cited by 2 publications

References 47 publications

Static field ionization of the spherically confined hydrogen atom

Static field ionization of the spherically confined hydrogen atom

Shannon entropy of a particle on a conical surface

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