Effect of the Two Vibration Modes of Ru-NH₃ and Intra-bridged Ligand on Asymmetrical Charge Distribution on
the Ru Atoms for Taube Ion in the Ground State

Abstract:

The vibrations of Ru-terminal ligands (Q-mode) and intra-bridged ligand (6a mode) as well as their combination in the mixed valence Taube ion are studied by using density functional theory method under the Borh-Oppenheimer approximation.It is found that these three vibrations all are harmonic vibrations.And Q- vibration causes the charges on Ru1 and Ru2 atoms to be asymmetrical distribution.The charge transfer between Ru and terminal NH₃ ligands is responsible for this asymmetrical change in charges on Ru atoms.The 6a vibration of the bridged ligand increases the asymmetry of the charge distribution on Ru atoms.However,in the combinational vibration of Q- and 6a vibrations,the Q- component dominates the asymmetrical charge contribution on Ru atoms.The difference of the charge distribution on metal atoms between the Taube ion and Fe₂O₁₁ system is briefly discussed.

Key words:

density functional theory; Taube ion; vibration mode; electron transfer

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