TY - JOUR

T1 - Quantum states of a confined hydrogen atom calculated in a basis of explicitly correlated Gaussians

AU - Coomar, Arunima

AU - Jones, Keith

AU - Adamowicz, Ludwik

N1 - Funding Information:
This work has been supported by a grant from the National Science Foundation; Grant No. 1856702. L. A. acknowledges the support of the Centre for Advanced Study (CAS) in Oslo, Norway, which funds and hosts our research project titled: Attosecond Quantum Dynamics Beyond the Born-Oppenheimer Approximation, during the 2021–22 academic year.
Publisher Copyright:
© 2022 Elsevier B.V.

PY - 2022/3

Y1 - 2022/3

N2 - A quantum-mechanical model for describing a hydrogen atom confined to a soft-wall cuboidal potential energy trap is implemented. Explicitly correlated Gaussian functions are used to expand the hydrogen wave functions that are symmetry-adapted with respect to the symmetry elements of the trapping potential. The calculations are performed without assuming the Born-Oppenheimer approximation. The electronic and nuclear densities of the calculated states are visualized using one-particle density plots. The approach enables to describe the behavior of a trapped hydrogen atom and, when extended to multiple hydrogen molecules, has potential for application in the theoretical modeling of the hydrogen storage phenomenon.

AB - A quantum-mechanical model for describing a hydrogen atom confined to a soft-wall cuboidal potential energy trap is implemented. Explicitly correlated Gaussian functions are used to expand the hydrogen wave functions that are symmetry-adapted with respect to the symmetry elements of the trapping potential. The calculations are performed without assuming the Born-Oppenheimer approximation. The electronic and nuclear densities of the calculated states are visualized using one-particle density plots. The approach enables to describe the behavior of a trapped hydrogen atom and, when extended to multiple hydrogen molecules, has potential for application in the theoretical modeling of the hydrogen storage phenomenon.

KW - Explicitly correlated Gaussians

KW - Ground and excited states calculations

KW - Non Born-Oppenheimer method

KW - Trapped hydrogen atom

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U2 - 10.1016/j.cplett.2022.139358

DO - 10.1016/j.cplett.2022.139358

M3 - Article

AN - SCOPUS:85123083615

SN - 0009-2614

VL - 790

JO - Chemical Physics Letters

JF - Chemical Physics Letters

M1 - 139358

ER -