Kuz'min, M. D. ; Savoyant, A. ; Hayn, R. (2013)
Ligand field parameters and the ground state of Fe(II) phthalocyanine.
In: The Journal of Chemical Physics, 138 (24)
doi: 10.1063/1.4811110
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
A judicious analysis of previously published experimental data leads one to conclude that the ground state of iron(II) phthalocyanine is an orbitally degenerate spin triplet a21ge↑⏐⏐↓↑⏐gb↑2g (3 E g ). The ligand field parameters, in relation to Racah's C, are approximately as follows: B 20/C = 0.84, B 40/C = 0.0074. The uniqueness of this result is demonstrated by means of a special diagram in the B 20/C − B 40/C plane (under additional conditions that B 44/B 40 = 35/3 and B/C = 0.227). The system is in a strong-ligand-field regime, which enables the use of single-determinant techniques corrected for correlations within the 3d shell of Fe.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2013 |
| Autor(en): | Kuz'min, M. D. ; Savoyant, A. ; Hayn, R. |
| Art des Eintrags: | Bibliographie |
| Titel: | Ligand field parameters and the ground state of Fe(II) phthalocyanine |
| Sprache: | Englisch |
| Publikationsjahr: | 2013 |
| Verlag: | AIP Publishing LLC |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | The Journal of Chemical Physics |
| Jahrgang/Volume einer Zeitschrift: | 138 |
| (Heft-)Nummer: | 24 |
| DOI: | 10.1063/1.4811110 |
| Kurzbeschreibung (Abstract): | A judicious analysis of previously published experimental data leads one to conclude that the ground state of iron(II) phthalocyanine is an orbitally degenerate spin triplet a21ge↑⏐⏐↓↑⏐gb↑2g (3 E g ). The ligand field parameters, in relation to Racah's C, are approximately as follows: B 20/C = 0.84, B 40/C = 0.0074. The uniqueness of this result is demonstrated by means of a special diagram in the B 20/C − B 40/C plane (under additional conditions that B 44/B 40 = 35/3 and B/C = 0.227). The system is in a strong-ligand-field regime, which enables the use of single-determinant techniques corrected for correlations within the 3d shell of Fe. |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Funktionale Materialien 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften |
| Hinterlegungsdatum: | 10 Mär 2014 10:18 |
| Letzte Änderung: | 10 Mär 2014 10:18 |
| PPN: | |
| Sponsoren: | A significant part of this work was carried out during a three-month stay of M.D.K. at the University of Aix-Marseille and he wishes to express his gratitude to the staff at the Faculty of Sciences for hospitality and , to French National Center for Scientific Research (CNRS) for financial support. |
| Export: | |
| Suche nach Titel in: | TUfind oder in Google |
 |
Frage zum Eintrag |
Optionen (nur für Redakteure)
 |
Redaktionelle Details anzeigen |
Drucken
Impressum