Calculation of Thermodynamic and Structural Characteristics of Gold and Silver Solvate Complexes

Gold and silver complexes with cyanide, thiocyanate, and thiosulfate ions have been considered. The potential energy surfaces of sorption complexes are shown. Quantum-chemical calculations of gold and silver complexes have been performed by the PM6 semi-empirical method as part of MOPAC. For eleven gold compounds, sets of potential energies have been obtained for various combinations. The potential energies for silver complexes have been calculated. As a result, data on the behavior of complex ions during sorption on anion exchange resin, the presence of energy minima, the pathways of the reaction, more accurate values of the binding energy, or the absence of sorption interaction in the system have been refined. Consideration of the sorption of gold and silver complexes from the classical standpoint of chemical kinetics made it possible to evaluate the activation energy and the nature of the interaction during the process. The thermodynamic parameters of the studied chemical processes have been calculated.