Theoretical Studies of Transition Metal Dimers
作者： Stephen P. Walch , Charles W. Bauschlicher
DOI: 10.1007/978-94-009-5474-8_2
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摘要: The results of CASSCF calculations are presented for the Sc2, Ti2, V2, Cr2, Cu2, TiV, Y2, Nb2, and Mo2 molecules. CASSCF/CI were also carried out Y2. procedure is found to generally provide reliable Re ωe values. However, De values systematically underestimated at level; worst case Cr2 where curve not bound although a shoulder observed in region near experimental Re. shown consistent set these molecules from which trends simple qualitative picture electronic structure may be derived. These confirm 5Σ u - ground state Sc2 4Σ- TiV lead predictions other this series. So far only 3Σ g symmetry bond length V2 have been confirmed by experiment.
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