Descriptions of local spins in the three-dimensional physical space
This report describes the partitioning of the expectation value of the spin-squared operator <S2> corresponding to an N-electron system in the three-dimensional physical space, according to the Bader and fuzzy atom approaches. Numerical determinations performed in selected open-shell systems a...
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2011
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v504_n4-6_p236_Alcoba http://hdl.handle.net/20.500.12110/paper_00092614_v504_n4-6_p236_Alcoba |
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| Sumario: | This report describes the partitioning of the expectation value of the spin-squared operator <S2> corresponding to an N-electron system in the three-dimensional physical space, according to the Bader and fuzzy atom approaches. Numerical determinations performed in selected open-shell systems at Hartree-Fock and density functional theory levels confirm the reliability of the local spins obtained. A comparison between these results and their counterpart ones arising from the partitioning in the Hilbert space is analyzed in detail. © 2011 Elsevier B.V. All rights reserved. |
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