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
Article, Bibliographie
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. ; Savoyant, A. ; Hayn, R. |
| Type of entry: | Bibliographie |
| Title: | Ligand field parameters and the ground state of Fe(II) phthalocyanine |
| Language: | English |
| Date: | 2013 |
| Publisher: | AIP Publishing LLC |
| Journal or Publication Title: | The Journal of Chemical Physics |
| Volume of the journal: | 138 |
| Issue Number: | 24 |
| DOI: | 10.1063/1.4811110 |
| 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. |
| 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 |
| Last Modified: | 10 Mar 2014 10:18 |
| PPN: | |
| 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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