Orbitals molecular depopulation

The Ji-interaction in the total density difference has, in the past, been interpreted as evidence of backdonation into the CO 2n from the Ni 3d orbitals [36]. However, investigation of the relationship between charge transfer to and polarization within the adsorbed CO unit in forming the allylic configuration reveals that, if we use the gas phase molecular orbitals to decompose the wave function, the 2n becomes populated by 22% while the In is depopulated by 12%. The net effect is the observed 10% increase of the CO Ji-population for chemisorbed CO, which however, as seen in the rightmost panel in Fig. 12.8, participates in the formation of a partial it-bond between the carbon and nickel as well as the population of the... 

The exact bonding or antibonding character of the a2u level differs among the various calculations depending on how the contribution of the axial ligands to the molecular orbitals is considered. Oxidation of the Nb6Cll2 2+ core to Nb6Cl12 4+ corresponds to depopulation of the... 

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