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Accurate yet feasible post-Hartree–Fock computation of magnetic interactions in large biradicals through a combined variational/perturbative approach: Setup and validation
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10.1063/1.3271240
/content/aip/journal/jcp/131/22/10.1063/1.3271240
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/22/10.1063/1.3271240

Figures

Image of Scheme 1.
Scheme 1.

Molecular systems studied in the present article: para- and meta-phenyl-bridged nitroxide diradicals.

Image of FIG. 1.
FIG. 1.

DDCI2 singlet-triplet energy splitting for the meta- and para-phenyl bridged bisnitroxide diradicals as a function of the number of virtual orbitals active for the variational space (VAVO). Dashed horizontal lines are the reference values of Table II.

Image of FIG. 2.
FIG. 2.

Variational DDCI singlet-triplet energy splitting for the meta- and para-phenyl bridged bisnitroxide diradicals as a function of the charge (q) placed onto the atoms bearing the magnetic fragments, for the MVOs construction. Blue, red, and green curves are for three different dimensions of the virtual orbital set. The results at correspond to the use of canonical orbitals. The black horizontal lines are the DDCI reference values of Table II.

Image of FIG. 3.
FIG. 3.

DDCI singlet-triplet energy splitting for the meta- and para-phenyl bridged bisnitroxide diradicals as a function of the number of virtual orbitals active for the variational space (VAVO). Dashed horizontal lines are the reference values of Table II.

Image of FIG. 4.
FIG. 4.

DDCI singlet-triplet energy splitting for the meta- and para-phenyl bridged bisnitroxide diradicals as a function of the number of virtual orbitals active for the variational space in the F and I window (VAVO-FI). Occupied orbitals in the F and I window begin, respectively, from the 16th (blue), the 11th (red), or 6th (green) orbital, ordered in energy. Dashed horizontal lines are the reference values of Table II.

Tables

Generic image for table
Table I.

The DDCI space in terms of the several classes of configurations expressed with a sequence of three numbers referring to core, magnetic, and empty MOs, respectively, (Ref. 11). In the last column on the right the corresponding notation used in Ref. 11 is reported to help the reader.

Generic image for table
Table II.

Singlet-triplet energy splitting for the para- and meta-phenyl bridged bisnitroxide diradicals computed with different basis sets and the complete orbital set.

Generic image for table
Table III.

Dimensions of the variational CI and perturbative space in the DDCI calculations of Fig. 3.

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/content/aip/journal/jcp/131/22/10.1063/1.3271240
2009-12-08
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Accurate yet feasible post-Hartree–Fock computation of magnetic interactions in large biradicals through a combined variational/perturbative approach: Setup and validation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/22/10.1063/1.3271240
10.1063/1.3271240
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