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• W2076454854 abstract "We study the effect of a confining potential on systems that exhibit Hartree-Fock (HF) instabilities, and thus admit broken symmetry (BS) HF solutions, by relying on the O 2- and S 2- doubly-charged anions as model systems. We find that with the increasing strength of the external harmonic confinement potential, W ( r ) = 1/2( ωr ) 2 (with 0.0 ≤ ω < 0.2), the BS solutions are systematically eliminated. We use extended, diffuse, doubly-augmented Gaussian basis sets up to and including d-aug-cc-pV6Z, and find that the number and the character of BS solutions exhibit significant basis set effects. These basis sets were further extended by additional ghost basis functions, located away from the atomic center. The role of the electron correlation effects for the BS HF solutions was examined by the CCSD(T) method. In addition to modelling the confinement by the harmonic-like potential W ( r ), we also examined a more realistic confinement, realized by a grid of point charges modelling the crystal structure of MgO. Again, we find that the HF instabilities and the implied BS solutions disappear with the increasing magnitude of the model charges simulating the crystal environment. At the same time, the O 2- anion is energetically stabilized with respect to both the O - anion and the neutral oxygen atom." @default.
• W2076454854 created "2016-06-24" @default.
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• W2076454854 date "2007-01-01" @default.
• W2076454854 modified "2023-09-26" @default.
• W2076454854 title "Hartree-Fock Stability and Broken Symmetry Solutions of O2- and S2- Anions in External Confinement" @default.
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• W2076454854 doi "https://doi.org/10.1135/cccc20070197" @default.
• W2076454854 hasPublicationYear "2007" @default.
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