Bonding in the MO2 transition‐metal diatomic molecule

A spin polarized cellular multiple scattering calculation of the Mo2 molecule is used to study the bond length, dissociation energy, energy eigenvalues, and chemical bonding. It is found that all orbitals are doubly occupied and of the bonding type. Then, the found ground state of the molecule is nonmagnetic and very stable. The contributions to the bonding of the d orbitals are discussed in terms of the overlaps for the different states, compared with the overlap of the 5s orbitals. “Bonding” d orbitals are very different in type from bonding s orbitals, then it is not meaningful to speak in terms of multiple bonds when d orbitals are involved, unless the parentage, s, p, or d is explicitly specified.