Table 2 The contribution of the ligand-only a2u orbital in the coordinative bond.

From: Applying the Jellium model to octacarbonyl metal complexes

 

[Ca(CO)8]2−

[Sc(CO)8]−

Ti(CO)8

[V(CO)8]+

[Cr(CO)8]2+

|ONs|1

1.96

1.94

1.94

1.95

1.96

|ONs|2

1.72

1.71

1.71

1.72

1.73

Ratio

12.2%

11.9%

11.8%

11.8%

11.7%

  1. |ONs|1 is the occupation number including the contribution of a2u orbital. |ONs|2 is the occupation number without the contribution of a2u orbital.
  2. Ratio is the components of the a2u orbital, which is calculated as: (|ONs|1 − |ONs|2)/|ONs|1.
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