Аннотация:To clarify the mechanism of gold containing catalytic reactions the simulation of oxidation and hydrogenation process, hydrocarbons isomerization have been carried out. Structures of Au4, Au8, Au10, Au20 clusters have been chosen as a model of active gold nanoparticle. Quantum-chemical methods (MP2, CCSD, DFT/PBE, non-relativistic with pseudopotentional sbk and scalar-relativistic approaches [2]) have been used.