QUANTUM-CHEMICAL ANALYSES OF ENERGETICAL CHARACTERICTICS AND STATISTICAL MODELLING OF NON-ORDERED OXIDE SYSTEMS

Abstract

The aim is to develop the system approach to the analysis of the interatomic interaction in the non-ordered oxides with ion-covalent character of the bonds and to describe this interaction in the molecular-statistical models. The new approach to the description of the interparticle interaction in the non-crystalline multicomponent oxide systems has been developed. The applicability fields of the ionic, covalent and lattice models for oxides have been determined. The methods for analysis of the potential functions, force constants, total energy and spectral characteristics have been proposed and realized, the models of the two- and three-component systems have been constructed. The proposed approach has been used in the works of other authors possessing the study of the systems with ion-covalent character of the bonds. Application field: non-crystalline materials in quantum chemistry, physical chemistry and theory of metallurgical processes.Available from VNTIC / VNTIC - Scientific & Technical Information Centre of RussiaSIGLERURussian Federatio