Assignment of the 6,6'-dioxo-3,3'-biverdazyl ground state by using broken symmetry and spectroscopy oriented configuration interaction techniques.

@article{Mattar2010AssignmentOT,
  title={Assignment of the 6,6'-dioxo-3,3'-biverdazyl ground state by using broken symmetry and spectroscopy oriented configuration interaction techniques.},
  author={S. Mattar and H. Dokainish},
  journal={The journal of physical chemistry. A},
  year={2010},
  volume={114 4},
  pages={
          2010-21
        }
}
The singlet-triplet energy differences (DeltaE(ST)) and the Heisenberg-Dirac-van-Vleck exchange parameter (J) of 6,6'-dioxo-3,3'-biverdazyl (BVD) have been studied by hybrid density functional (HDF), broken symmetry (BS), and spectroscopy oriented configuration interaction (SORCI) methods. Energy surface scans as a function of the dihedral angle between the two verdazyl rings (phi(N2C3C3'N2')) have been performed. The BS computations predict an antiferromagnetic ground state. However, the… Expand
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