Dependence of stability, bond strength and electronic structure of dimetal units upon atomic number, oxidation number and chemical environment
Abstract
The electronic structures of the Cr2 and Mo2 units in the form of neutral diatomic molecules, charged diatomic molecules and coordinated by ligands have been investigated by SCF–Xα–SW calculations, supplemented by projection of the Xα MOs in atomic orbital basis sets (the PXα procedure). The results are compared with the experimental data on Cr2, Mo2 and the many CrII2Ln and MoII2Ln complexes.