The five fragmentation schemes of the bisnitronyl nitroxide molecules considered in the CI calculation. Only the MOs localized on the atoms inside the continuous line ellipsis are included in the CI calculations. Those enclosed in the dashed line ellipsis are projected out.
Bisnitronyl nitroxide diradicals studied here and ROHF magnetic orbitals and for .
ST energy splitting from CI calculations using the SCF, CASSCF, canonical, and localized MOs in the two-fragment scheme (2f). Experimental data from Ref. 33, Ref. 34 and Ref. 35.
Difference between the one-body density of the triplet and singlet states in a plane parallel to the molecular plane at , represented as contour lines. Continuous (red): ; dashed (blue): . The contour lines are at a distance of .
ST energy gap for the two fragmentation schemes of Fig. 1, which do not include the bridge UMOs in the CI expansion: Three-fragment and five-fragment. The results using canonical CASSCF MOs are also reported for comparison.
ST energy gap for two fragmentation schemes of Fig. 1, which include the bridge UMOs in the CI expansion, but neglect the UMOs on the external fragments: Four-fragment and three-fragment-ex. The results using canonical CASSCF MOs are also reported for comparison.
Total energy of the triplet state vs different fragmentation schemes for the .
DDCI space considered.
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