Quantum Chemistry Study on Electronic Structures of Mo₄(μsub>3-O)₂O₄Cl₂(O₂CC₆H₅)₆

The relationship between electronic structure and properties of the four-molybdenum cluster Mo₄ (μ₃-O)₂O₄Cl₂(O₂CC₆H₅) was studied by EHMO method and group theory.
Charge, distribution of Mulliken bond orders and energy level disgram were obtained. The following properties of the cluster were explained theoritically.
1. The cluster is paramagnetic material. its magnetic moment is 2.38 μb;
2. It was shown from XPS spectrum that there are three kinds of oxygen atom in different valence states;
3. It was shown from Electron Absorption spectrum that Single molybdenum and Mo-Mo metal bond have two kinds of d electron transition;
4. It was shown from cyclic voltammogram that there are a pair of reversible oxidation-reduction peaks, two irreversible oxidation peaks and one irreversible reductin pesk.