Aufbau principle and singlet‐triplet gap in spherical Hooke atoms

Singlet and triplet spin state energies for three‐dimensional Hooke atoms, that is, electrons in a quadratic confinement, with even number of electrons (2, 4, 6, 8, 10) is discussed using Full‐CI and CASSCF type wavefunctions with a variety of basis sets and considering perturbative corrections up t...

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Bibliographic Details
Published in:International journal of quantum chemistry 2023-02, Vol.123 (3), p.n/a
Main Authors: Telleria‐Allika, Xabier, Ugalde, Jesus M., Matito, Eduard, Ramos‐Cordoba, Eloy, Rodríguez‐Mayorga, Mauricio, Lopez, Xabier
Format: Article
Language:English
Subjects:
Atomic properties
Chemistry
Confinement
electron correlation
Electrons
Ground state
Hooke atoms
optimized Gaussian basis functions
Physical chemistry
Quantum physics
Screening
Wave functions
Yukawa screening potential
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Summary:Singlet and triplet spin state energies for three‐dimensional Hooke atoms, that is, electrons in a quadratic confinement, with even number of electrons (2, 4, 6, 8, 10) is discussed using Full‐CI and CASSCF type wavefunctions with a variety of basis sets and considering perturbative corrections up to second order. The effect of the screening of the electron–electron interaction is also discussed by using a Yukawa‐type potential with different values of the Yukawa screening parameter (λee = 0.2, 0.4, 0.6, 0.8, 1.0). Our results show that the singlet state is the ground state for two and eight electron Hooke atoms, whereas the triplet is the ground spin state for 4‐, 6‐, and 10‐electron systems. This suggests the following Aufbau structure 1s 
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.27019