The nickel-group IV molecules NiC, NiSi, and NiGE
All electron ab initio calculations have been applied to elucidate the electronic states and the nature of the chemical bonds in the molecules NiC, NiSi, and NiGe. The calculations have revealed that the ground states of all three molecules are 1Σ+, but due to the open 3d shell of the Ni atom the molecules have many low-lying electronic states. The NiC molecule is strongly polar, and the low-lying electronic states have been identified as those arising when the angular momenta of the 3Fg Ni+ ion are coupled to the angular momenta of the 4SuC− anion. The chemical bond in the NiC molecule has triple bond character due to the valence bond couplings between the Ni 4s and 3dπ electrons and the C 2p electrons. The chemical bonds in the molecules NiSi and NiGe are very much alike; they are double bonds composed of one σ and one π bond. The σ bond is due to the doubly occupied delocalized molecular orbital composed of the Ni 4s orbital and the Si 3pσ or the Ge 4pσ orbital. The π bond originates from the valence bond coupling between the localized hole in the Ni 3dπ orbital and the valence pπ electron of Si or Ge.
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