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Ligand field parameters and the ground state of Fe(II) phthalocyanine

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.
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