Local spins: improved Hilbert-space analysis
The decomposition of h <(S) over cap (2)> for a general wave function has been carried out in the framework of the Hilbert-space analysis. The one and two-center components fulfill all physical requirements imposed to date. An inherent ambiguity of the Hilbert-space decomposition of a two-elec...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión aceptada para publicación |
| Fecha de publicación: | 2012 |
| País: | España |
| Institución: | Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
| Repositorio: | Recercat. Dipósit de la Recerca de Catalunya |
| OAI Identifier: | oai:recercat.cat:10256/8662 |
| Acceso en línea: | http://hdl.handle.net/10256/8662 |
| Access Level: | acceso abierto |
| Palabra clave: | Hilbert, Espais de Hilbert space Funcions d'ona Wave functions |
| Sumario: | The decomposition of h <(S) over cap (2)> for a general wave function has been carried out in the framework of the Hilbert-space analysis. The one and two-center components fulfill all physical requirements imposed to date. An inherent ambiguity of the Hilbert-space decomposition of a two-electron quantity, in particular using a Mulliken-type scheme, is also discussed in detail. The formalism of effective atomic densities has allowed us to derive in a simple manner appropriate expressions for the decomposition of <(S) over cap (2)> i in the framework of Hilbert space analysis that are consistent with Mulliken population analysis and related quantities. Using a particular mapping we have derived the Hilbert-space expressions also in the framework of Lowdin population analysis in a straightforward manner. The numerical results obtained with the latter formalism have proved to be more robust and reliable |
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