Molecular orbital theory for diatomic species of first transition series
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Extended Hückel molecular orbital calculations have been carried out on the diatomic molecules of the first row transition metals. A variation of the orbital parameters from reported values was necessary to obtain agreement with the experimental quantities. These calculations allow a critical evaluation of the orbital parameters and the basis sets required for the description of these simple molecules. The dissociation energy, equilibrium internuclear separation, and stretching frequency were found to be in good agreement with literature values for the extremes of the first row transiton metals (Sc, Ti, Co, Ni, and Zn) and poor for the middle of the series (Cr, Mn, and Fe). The bonding in these molecules arises predominantly from the overlap of the 4s and/or 3dz2 σ orbitals. In a few cases π bonding is of some importance.
Extended Hückel molecular orbital calculations have been carried out on the diatomic molecules of the first row transition metals. A variation of the orbital parameters from reported values was necessary to obtain agreement with the experimental quantities. These calculations allow a critical evaluation of the orbital parameters and the basis sets required for the description of these simple molecules. The dissociation energy, equilibrium internuclear separation, and stretching frequency were found to be in good agreement with literature values for the extremes of the first row transiton metals (Sc, Ti, Co, Ni, and Zn) and poor for the middle of the series (Cr, Mn, and Fe). The bonding in these molecules arises predominantly from the overlap of the 4s and/or 3dz2 σ orbitals. In a few cases π bonding is of some importance.
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