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 -