The complete active space SCF (CASSCF) procedure is used to study the mature of the ρ-electron correlation in the ground state of linear NiCO. This correlation leads to significant changes in the electron distribution compared to the SCF wave function. A particularly important feature is that the ρ back-donation from Ni to CO is much larger when this correlation is included (∼0.6 electrons) than in the SCF case where the ρ population on CO is only 0.16 electrons larger than in a free CO molecule. The CASSCF results are compared to a previous generalized valence bond study of NiCO. (AIP)
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Bagus et al. (1981) studied this question.
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