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Volume 14, 1980
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Theoretical study of the electronic structure of the transition metal dimers, Sc2, Cr2, Mo2 and Ni2

Abstract

MCSCF calculations of the potential energy curves of the ground states of the transition metal species Sc2, Cr2, Mo2 and Ni2 are described. The ground state of Sc2 is calculated to be 5u, corresponding to the orbital occupancy σ2g(s1g(d2u(d1u(s). In Ni2 the metal–metal bonding is due to the doubly occupied σg(s) orbital, a number of very closely spaced states arising from the weakly interacting pair of nickel d9 configurations. In Cr2 and Mo2 a major feature of the bonding is the reduction in the order of the “sextuple” bond due to correlation effects, particularly in Cr2. Binding energies of all four diatomic species are calculated and compared with available experimental data.

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Article type: Paper
DOI: 10.1039/FS9801400159
Citation: Faraday Symp. Chem. Soc., 1980,14, 159-169
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    Theoretical study of the electronic structure of the transition metal dimers, Sc2, Cr2, Mo2 and Ni2

    C. Wood, M. Doran, I. H. Hillier and M. F. Guest, Faraday Symp. Chem. Soc., 1980, 14, 159
    DOI: 10.1039/FS9801400159

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