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Few electron systems confined in gaussian potential wells and connection to Hooke atoms
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  • Xabier Telleria,
  • Jose Mercero,
  • Jesus Ugalde,
  • Xabier Lopez,
  • Jon Matxain
Xabier Telleria
Euskal Herriko Unibertsitatea (UPV/EHU)
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Jose Mercero
Euskal Herrico Unibertsitatea, EHU and Donostia International Physics Center, DIPC
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Jesus Ugalde
Euskal Herriko Unibertsitatea (UPV/EHU)
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Xabier Lopez
Euskal Herriko Unibertsitatea (UPV/EHU)
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Jon Matxain
Euskal Herriko Unibertsitatea (UPV/EHU)
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Abstract

In thiswork,we have computed and implemented one-body integrals concerning gaussian confinement potentials over gaussian basis functions. Then, we have set an equivalence between gaussian and Hooke atoms and we have observed that, according to singlet and triplet state energies, both systems are equivalent for large confinement depth for a series of even number of electrons n = 2, 4, 6, 8 and 10. Unlike with harmonic potentials, gaussian confinement potentials are dissociative for small enough depth parameter; this feature is crucial in order to model phenomena such as ionization. In this case, in addition to corresponding Taylor series expansions, the first diagonal and sub-diagonal Padé approximant were also obtained, useful to compute the upper and lower limits for the dissociation depth. Hence, this method introduces new advantages compared to others.
03 Apr 2022Submitted to International Journal of Quantum Chemistry
04 Apr 2022Assigned to Editor
04 Apr 2022Submission Checks Completed
04 Apr 2022Reviewer(s) Assigned
29 Apr 2022Review(s) Completed, Editorial Evaluation Pending
10 May 2022Editorial Decision: Revise Major
23 Jun 20221st Revision Received