Quantum-chemical modeling of electronic and crystallochemical characteristics of titanium and vanadium hydride oxides

Using the molecular orbital cluster method, the authors have investigated the characteristics of the electronic structure of hydride oxides of Ti and V containing hydrogen atoms in different crystallographically nonequivalent positions. The authors have established that formation of the hydride oxid...

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Veröffentlicht in:	J. Struct. Chem. (Engl. Transl.); (United States) 1986-11, Vol.27 (6), p.870-873
Hauptverfasser:	Ivanovskii, A. L., Udachin, I. V., Gubanov, V. A.
Format:	Artikel
Sprache:	eng
Schlagworte:	360202 - Ceramics, Cermets, & Refractories- Structure & Phase Studies 400201 - Chemical & Physicochemical Properties 640302 - Atomic, Molecular & Chemical Physics- Atomic & Molecular Properties & Theory ATOMIC AND MOLECULAR PHYSICS ATOMIC MODELS BINDING ENERGY CHALCOGENIDES CHARGE DISTRIBUTION CHEMICAL REACTIONS CRYSTAL DEFECTS CRYSTAL LATTICES CRYSTAL MODELS CRYSTAL STRUCTURE ELECTRONIC STRUCTURE ELEMENTS ENERGY ENERGY SPECTRA HYDRIDATION HYDRIDES HYDROGEN HYDROGEN COMPOUNDS INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY LCAO METHOD MATERIALS SCIENCE MATHEMATICAL MODELS MECHANICS MOLECULAR MODELS MOLECULAR ORBITAL METHOD MOLECULAR STRUCTURE NONMETALS OXIDES OXYGEN COMPOUNDS POINT DEFECTS QUANTUM MECHANICS SOLUBILITY SPECTRA TITANIUM COMPOUNDS TITANIUM HYDRIDES TITANIUM OXIDES TRANSITION ELEMENT COMPOUNDS VACANCIES VANADIUM COMPOUNDS VANADIUM HYDRIDES VANADIUM OXIDES
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