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

Kuz'min, M. D. and Savoyant, A. and Hayn, R. (2013):
Ligand field parameters and the ground state of Fe(II) phthalocyanine.
In: The Journal of Chemical Physics, AIP Publishing LLC, p. 244308, 138, (24), ISSN 00219606, [Online-Edition: http://dx.doi.org/10.1063/1.4811110],
[Article]

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.

Item Type: Article
Erschienen: 2013
Creators: Kuz'min, M. D. and Savoyant, A. and Hayn, R.
Title: Ligand field parameters and the ground state of Fe(II) phthalocyanine
Language: English
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.

Journal or Publication Title: The Journal of Chemical Physics
Volume: 138
Number: 24
Publisher: AIP Publishing LLC
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Functional Materials
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
Date Deposited: 10 Mar 2014 10:18
Official URL: http://dx.doi.org/10.1063/1.4811110
Identification Number: doi:10.1063/1.4811110
Funders: 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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