RHF-plus-correlation calculations have been performed on the ground and the lowest excited states of the complex Co(foracim)2, chosen as a model for Co(SB) complexes (SB = Schiff base). The wave functions thus obtained have been subjected to Mulliken population analysis and analyzed in terms of the orbitals of the separate constituent fragments. The ground state of the isolated complex corresponds to a quartet state of B1 symmetry, split by the spin-orbit interactions into two Kramers doublets. Assignments are given for the various bands observed in the near-infrared and visible regions.
Theoretical Investigation of the Ground and the Lowest Excited-states of Co(sb) Complexes (sb = Schiff-base)
RE, Nazzareno;
1991-01-01
Abstract
RHF-plus-correlation calculations have been performed on the ground and the lowest excited states of the complex Co(foracim)2, chosen as a model for Co(SB) complexes (SB = Schiff base). The wave functions thus obtained have been subjected to Mulliken population analysis and analyzed in terms of the orbitals of the separate constituent fragments. The ground state of the isolated complex corresponds to a quartet state of B1 symmetry, split by the spin-orbit interactions into two Kramers doublets. Assignments are given for the various bands observed in the near-infrared and visible regions.File in questo prodotto:
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