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A New Study On Molecular Structure Of Ferrocene

P.P.Singh, V.B.L.Srivastava, Deepa Singh

The molecular orbitals of ferrocene are formed by linear combination of 50 orbitals of two C5H5¯ and 9 orbitals of iron but only 19 molecular orbitals comprising nine orbitals of iron (3d, 4s, 4p) and ten p orbitals of carbon of two C5H5, have been studied quantitatively. The summation of eigen vector values shows the order of involvement of various metal orbitals as 4pz (3.1559)>4py (3.101)>4s (2.8046)>4px (2.1483)>3dyz (2.1293)>3dxz (1.7494)>3dz2 (1.6924)>3dx2-y2 (1.4940) > 3dxy (1.3597). The energy level diagram has also been drawn; the eigen values indicate that energies of ten lowest molecular orbitals are in the range -0.4898 to -0.2314 ev.