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Ligand field parameters and the ground state of Fe(II) phthalocyanine
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10.1063/1.4811110
/content/aip/journal/jcp/138/24/10.1063/1.4811110
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/24/10.1063/1.4811110

Figures

Image of FIG. 1.
FIG. 1.

Partition of CF parameter space among differently degenerate ground states, as found from numerical calculations in the absence of spin-orbit interaction. The possible ground states are denoted according to their total spin and the absence ( ) or presence ( ) of orbital degeneracy. They will be further specified in Figure 3 .

Image of FIG. 2.
FIG. 2.

Partition of the / / plane among all possible permutations of the four one-electron CF levels.

Image of FIG. 3.
FIG. 3.

Partition of CF parameter space among possible ground states of FePc. The labels are mnemonic: so is a singlet whose energy is given by Eq. (S1) . The borderlines are as described by Eq. (17) with the coefficients of Table I .

Image of FIG. 4.
FIG. 4.

Temperature dependence of reciprocal susceptibility. Closed circles are experimental data, solid line is 1.22 times the calculated χ.

Tables

Generic image for table
Table I.

Values of coefficients in Eq. (17) .

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/content/aip/journal/jcp/138/24/10.1063/1.4811110
2013-06-27
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ligand field parameters and the ground state of Fe(II) phthalocyanine
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/24/10.1063/1.4811110
10.1063/1.4811110
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