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Density functional perturbational orbital theory of spin polarization in electronic systems. II. Transition metal dimer complexes
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10.1063/1.2784385
/content/aip/journal/jcp/127/18/10.1063/1.2784385
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/18/10.1063/1.2784385
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Schematic MO (a) and LMO (b) diagrams for a symmetic transition metal dimer complex with one unpaired electron on orbital of each metal ion.

Image of FIG. 2.
FIG. 2.

Spin-orbital interaction diagrams of the ELMOs for the low-spin broken-symmetry state of (a) a nonsymmetic and (b) symmetric transition metal dimer complex with one unpaired electron on each site. In (b), . The thick solid and dashed bars indicate ↑- and ↓-spin-orbital energy levels, respectively.

Image of FIG. 3.
FIG. 3.

Spin-orbital interaction diagrams of the ELMOs for the high-spin state of (a) a nonsymmetic and (b) symmetric transition metal dimer complex with one unpaired electron on each site. In (b), . The thick solid and dashed bars indicate ↑- and ↓-spin-orbital energy levels, respectively.

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/content/aip/journal/jcp/127/18/10.1063/1.2784385
2007-11-09
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Density functional perturbational orbital theory of spin polarization in electronic systems. II. Transition metal dimer complexes
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/18/10.1063/1.2784385
10.1063/1.2784385
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