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Molecularmechanics based study ofmolecular orbitals of ferrous halides

Prabhat Kumar, Monika Pandey

LCAO approximation studies of iron halides have been made to study the quantitative nature of contribution of 3d, 4s, and 4p atomic orbitals in the formation ofmolecular orbital. The contribution of electrons in each occupiedmolecular orbitals have been calculated by adopting population analysis method of Mulliken. The bonding, non-bonding, and anti-bonding nature of molecular orbitals have been identified by the overlap population analysis. The results indicate that in bonding between iron and halogens, 3dxz and 3dyz orbitals of iron are the main contributors, 3dz 2 are the next and the 4p orbitals have the negligible role. The non-bonding orbitals in all the four iron halides are 9th and 10thmolecular orbitals. Themagnitude of splitting of d orbitals as evaluated by eigenvalues and eigenvector values indicates the following order: FeBr2>FeCl2>FeI2>FeI2