Nonempirical quantum-chemical calculations of the magnetic shielding tensor of nuclei 47, 49Ti in crystalline titanium oxides

Autor:	L. V. Dmitrieva, L. S. Vorotilova, B. F. Shchegolev
Rok vydání:	2000
Předmět:	Materials science Solid-state physics chemistry.chemical_element Condensed Matter Physics Molecular physics Titanate Electronic Optical and Magnetic Materials chemistry.chemical_compound chemistry Barium titanate Titanium dioxide Cluster (physics) Tensor Wave function Titanium
Zdroj:	Physics of the Solid State. 42:1447-1450
ISSN:	1090-6460 1063-7834
Popis:	Nonempirical computations are carried out for the chemical shift tensor for the 47, 49Ti nuclei in crystalline modifications of titanium dioxide and barium titanate. Computations are made using the cluster approach and the GAUSSIAN-94 program. A comparison with the experiment shows that such an approach can be used for titanium oxides containing TiO6 complexes. It is noted that the choice of the basic wave functions for the titanium atoms plays a significant role.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::814c09883ad0b2e5f94e9efd96fd71a6 https://doi.org/10.1134/1.1307050 Zobrazit plný text záznamu Full text from SpringerLink