Descriptions of local spins in the three-dimensional physical space

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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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Detalles Bibliográficos
Autor principal: Bochicchio, Roberto Carlos
Publicado: 2011
Materias:
Electron systems
Expectation values
Fuzzy atoms
Hartree-fock
Local spin
Open-shell systems
Reliability theory
Three dimensional
Density functional theory
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
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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