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On the nature of electron correlation in C60
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10.1063/1.3661158
/content/aip/journal/jcp/135/19/10.1063/1.3661158
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/19/10.1063/1.3661158

Figures

Image of FIG. 1.
FIG. 1.

Natural orbital occupation numbers of UHF spin contaminated singlets for and . Orbitals are numbered as a fraction of the total π space (i.e., or for the π orbital of or , respectively).

Image of FIG. 2.
FIG. 2.

Unpaired electron density of singlet (top) and triplet (bottom), (left) and (right) plotted at isovalue 0.006 Å−3, with shading determined by the sign of the spin density as described in the text.

Image of FIG. 3.
FIG. 3.

Natural orbital occupation numbers from O2 calculations on singlet and . Orbitals are numbered as a fraction of the total π space.

Tables

Generic image for table
Table I.

Quantification of spin symmetry breaking in fullerene systems. ΔE = E RHFE UHF and number of unpaired electrons as described in the text.

Generic image for table
Table II.

Calculated E tripletE singlet from restricted and unrestricted HF and MP2 compared to experimental literature values of and .

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/content/aip/journal/jcp/135/19/10.1063/1.3661158
2011-11-17
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: On the nature of electron correlation in C60
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/19/10.1063/1.3661158
10.1063/1.3661158
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