Quantum-chemical investigations of the structural states of alo3 fragments in oxide lattices

Autor:	Georgii M. Zhidomirov, G. V. Tsitsishvili, D. V. Khuroshvili, A. G. Pel'menshchikov, M. O. Édisherashvili
Rok vydání:	1990
Předmět:	Quantum chemical chemistry.chemical_compound Chemistry Oxide Physical chemistry General Chemistry Basis (universal algebra) Chemical interaction MINDO Structural element
Zdroj:	Theoretical and Experimental Chemistry. 26:312-317
ISSN:	1573-935X 0040-5760
DOI:	10.1007/bf00641340
Popis:	Developing the ideas of G. V. Gibbs concerning the decisive part played by local chemical interactions in silicates, it is proposed to employ a molecular approach to explain the arrangement of the structural elements of a compound in oxide lattices. The possibility of such an approach is illustrated by a quantum-chemical treatment of the coordination of the structural element\({}_{{}_{\text{O}}/}Al_{\backslash _O }^{/^{\text{O}} } \) in a number of oxides. The calculations were carried out by the MINDO/3 method and by a nonempirical method in the basis STO-3G.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::4c915ad46cc299687572d34e77e694c0 https://doi.org/10.1007/bf00641340 Zobrazit plný text záznamu Full text from SpringerLink