| SCF-$\chi $a-SW STUDIES ON THE MATRIX ISOLATED SPECIES $M(CO)_{4}$ (WHERE M = Co, Rh, Ni AND Pd) (1981) | |||||||||
Abstract | |||||||||
| Author Institution:. This work describes the results af SCF-$\chi_{a}$-SW molecular orbital calculations on the binary, tetracarbonyl complexes of Co, Rh, Ni and Pd, which have been synthesized via the matrix isolation technique. Comparisons are made between the observed ultraviolet-visible absorption spectra of these complexes and the theoretically predicted spectra. In particular, the major ultraviolet bands of closed-shell tetracarbonyl complexes of nickel and palladium and the open-shell tetracarbonyl complexes of cobalt and rhodium are rationalized in terms of a metal to ligand charge transfer type of transition whereas the lower energy band(s) of the cobalt and rhodium complexes are assigned to a ligand to metal charge transfer type of transition in which an electron is promoted from a lower lying level to the incompletely filled, highest occupied molecular orbital. In addition, the fundamental bonding schemes of these complexes, including that of the (``crystal field’’) splitting of the a and $t_{2}$ levels, will be discussed as will all the energy trends in the observed and predicted absorptions for all four complexes. | |||||||||
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