Evolution of cluster models in quantum chemical analysis of spectroscopic characteristics of surface structures on oxides at the IOC RAS

The author’s review integrates and analyzes the results of quantum chemical studies on a common topic carried out at the Institute of Organic Chemistry of the RAS (IOC RAS). The cluster approaches to quantum chemical analysis of adsorption and heterogeneous catalysis processes on various oxides proposed and developed at the IOC RAS are characterized. The approaches comprise the construction of covalent and also neutral and partially charged ionic cluster models of surface active sites and their complexes with molecules and free radicals. Examples of chemically acceptable cluster models specially designed for the review and calculated by density functional theory (DFT) with the B3LYP functional and the 6-311G(d) basis set clearly demonstrate the efficiency of using such models to retrieve structure-chemical information from radiospectroscopic, ultraviolet, and infrared spectra of simple molecules and free radicals adsorbed on oxide systems that are widely used in practice.