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| DOI | 10.1039/C7DT00111H | ||||
| Año | 2017 | ||||
| Tipo | artículo de investigación |
Citas Totales
Autores Afiliación Chile
Instituciones Chile
% Participación
Internacional
Autores
Afiliación Extranjera
Instituciones
Extranjeras
The electronic structure and magnetic properties of a series of Kramers ions with f(1) configuration in axial symmetry have been analyzed with a combination of theoretical methods: ab initio relativistic wavefunction methods as well as a crystal-field (CF) model with parameters extracted from the ab initio calculations. The molecules were treated in an idealized D-8h and D-7h symmetry and different combinations of active electrons and orbitals were used to describe correctly the nature of the ground and excited states. The spin Hamiltonian parameters for the Kramers doublet derived from the ground multiplet were determined and discussed on the basis of the crystal-field (CF) and spin-orbit interaction. The prime interests were the electron paramagnetic resonance g-factors and their relation to the complex geometry, crystal-field (CF) and spin-orbit coupling. The developed models agree well with the ab initio calculations and experimental reports.
| Ord. | Autor | Género | Institución - País |
|---|---|---|---|
| 1 | Solis-Cespedes, Eduardo | Hombre |
Universidad Nacional Andrés Bello - Chile
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| 2 | Paez-Hernandez, Dayan | - |
Universidad Nacional Andrés Bello - Chile
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| Fuente |
|---|
| Fondo Nacional de Desarrollo Científico y Tecnológico |
| Ministerio de Economía, Fomento y Turismo, Chile |
| Fondo Nacional de Desarrollo CientÃfico, Tecnológico y de Innovación Tecnológica |
| CONICYT/Doctorado Nacional |
| Ministerio de EconomÃa, Fomento y Turismo |
| FONDECYT of the "Iniciativa Cientifica Milenio del Ministerio de Economia Fomento y Turismo del Gobierno de Chile" |
| Agradecimiento |
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| This work has been supported by Grants FONDECYT 11140294, Project RC120001 of the "Iniciativa Cientifica Milenio del Ministerio de Economia Fomento y Turismo del Gobierno de Chile" and E. S. C. acknowledges CONICYT/Doctorado Nacional 2015/21150406 for his Ph.D. fellowship. |
| This work has been supported by Grants FONDECYT 11140294, Project RC120001 of the “Iniciativa Científica Milenio del Ministerio de Economía Fomento y Turismo del Gobierno de Chile” and E. S. C. acknowledges CONICYT/Doctorado Nacional 2015/21150406 for his Ph.D. fellowship. |