Local spins: improved Hilbert-space analysis
| Autor: | Eloy Ramos-Cordoba, István Mayer, Pedro Salvador, Eduard Matito |
|---|---|
| Přispěvatelé: | Ministerio de Ciencia e Innovación (Espanya) |
| Rok vydání: | 2012 |
| Předmět: |
Free Radicals
media_common.quotation_subject Population General Physics and Astronomy 010402 general chemistry 01 natural sciences symbols.namesake Quantum mechanics 0103 physical sciences Benzene Derivatives Statistical physics Physical and Theoretical Chemistry Hilbert Espais de education Wave function Wave functions Mulliken population analysis Mathematics media_common education.field_of_study 010304 chemical physics Spins Hilbert space Ambiguity 0104 chemical sciences Allyl Compounds Formalism (philosophy of mathematics) symbols Quantum Theory Funcions d'ona |
| Zdroj: | © Physical Chemistry Chemical Physics, 2012, vol. 14, núm. 44, p. 15291-15298 Articles publicats (D-Q) DUGiDocs – Universitat de Girona instname |
| ISSN: | 1463-9084 1463-9076 |
| DOI: | 10.1039/c2cp42513k |
| Popis: | The decomposition of h 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 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 Financial help has been furnished by the Spanish MICINN Projects No. CTQ2011-23441/BQU, CTQ2011-23156/BQU and Accion Complementaria del MCI (PCI2006-A7-0631). Financial support from MICINN and the FEDER fund (European Fund for Regional Development) was also provided by grant UNGI08-4E-003. E. R.-C. acknowledges support from the Spanish FPU program (Grant No. AP2008-01231). E. M. acknowledges financial support from the EU under a Marie Curie Career Integration grant (PCI09-GA-2011-294240) and the Beatriu de Pinos program from AGAUR for the postdoctoral grant (BP_B_00236). I. M. acknowledges partial financial support from the Hungarian Scientific Research Fund (grant OTKA 71816) |
| Databáze: | OpenAIRE |
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